HYDROCARBON RESIN, PETROLEUM/TERPENE

Mainterm	HYDROCARBON RESIN, PETROLEUM/TERPENE
CAS Reg.No.(or other ID)	68239-99-6
Regnum	175.105 175.125

From www.fda.gov

2D Structure
CID	11988114
IUPAC Name
InChI	InChI=1S/C10H12.7C10H16.C9H8.2C9H10.C8H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-7-4-5-8-6-9(7)10(8,2)3;61-8(2)10-6-4-9(3)5-7-10;1-2-5-9-7-3-6-8(9)4-1;1-8(2)9-6-4-3-5-7-9;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8/h1-2,4-5,7-10H,3,6H2;4,8-9H,5-6H2,1-3H3;4H,5-7H2,1-3H3;4,7-8H,5-6H2,1-3H3;4,6,8H,5,7H2,1-3H3;4-6,8,10H,7H2,1-3H3;4,6,8,10H,3,5,7H2,1-2H3;4,10H,1,5-7H2,2-3H3;1-6H,7H2;23-7H,1H2,2H3;2-7H,1H2
InChI Key	RFZONGXLDGFSRH-UHFFFAOYSA-N
Canonical SMILES	CC1=CCC(CC1)C(=C)C.CC1=CCC(=C(C)C)CC1.CC1=CC=C(CC1)C(C)C.CC1=CCC(=CC1)C(C)C.CC1=CCC(C=C1)C(C)C.CC1=CCC2CC1C2(C)C.CC1=CC=CC=C1C=C.CC(C)C1CCC(=C)C=C1.CC(=C)C1=CC=CC=C1.C=CC1=CC=CC=C1.C1C=CC2C1C3CC2C=C3.C1C=CC2=CC=CC=C21
Molecular Formula	C115H160

From Pubchem

Property Name	Property Value
Molecular Weight	1542.545
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	8
Complexity	1780.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 A A A A A A A A A A A A A A A A A A B g A Y I E C A A w Y M G C A A A Q A E A B V A A A G A A A A A A A D w C A G A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g M A P g A A A A A A Q A A A A A A A A A C A A A Q A A C A A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	1541.252
Exact Mass	1542.255
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	115
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	12

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9564
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6632
P-glycoprotein Substrate	Substrate	0.6636
P-glycoprotein Inhibitor	Inhibitor	0.7762
P-glycoprotein Inhibitor	Inhibitor	0.7705
Renal Organic Cation Transporter	Non-inhibitor	0.6971
Distribution
Subcellular localization	Lysosome	0.5734
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8429
CYP450 2D6 Substrate	Non-substrate	0.8339
CYP450 3A4 Substrate	Substrate	0.6766
CYP450 1A2 Inhibitor	Non-inhibitor	0.6250
CYP450 2C9 Inhibitor	Non-inhibitor	0.6457
CYP450 2D6 Inhibitor	Non-inhibitor	0.8732
CYP450 2C19 Inhibitor	Inhibitor	0.6821
CYP450 3A4 Inhibitor	Non-inhibitor	0.7311
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6888
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9148
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5765
AMES Toxicity	Non AMES toxic	0.7614
Carcinogens	Non-carcinogens	0.8229
Fish Toxicity	High FHMT	0.9998
Tetrahymena Pyriformis Toxicity	High TPT	0.9987
Honey Bee Toxicity	High HBT	0.7697
Biodegradation	Not ready biodegradable	0.8732
Acute Oral Toxicity	III	0.6831
Carcinogenicity (Three-class)	Non-required	0.4668

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.7158	LogS
Caco-2 Permeability	1.6216	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8511	LD50, mol/kg
Fish Toxicity	-1.3413	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8177	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Bicyclic monoterpenoids
Alternative Parents	Aromatic monoterpenoids Phenylpropenes Cycloalkenes Indenes and isoindenes Menthane monoterpenoids Branched unsaturated hydrocarbons Aromatic hydrocarbons Polycyclic hydrocarbons Styrenes Toluenes Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Aromatic monoterpenoid - Pinane monoterpenoid - P-menthane monoterpenoid - Indene - Phenylpropene - Styrene - Toluene - Monocyclic benzene moiety - Benzenoid - Aromatic hydrocarbon - Polycyclic hydrocarbon - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Unsaturated aliphatic hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.