BETA-CARYOPHYLLENE ALCOHOL ACETATE

Mainterm	BETA-CARYOPHYLLENE ALCOHOL ACETATE
Doc Type	NIL
CAS Reg.No.(or other ID)	57082-24-3
Regnum

From www.fda.gov

2D Structure
CID	90473619
IUPAC Name
InChI	InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
InChI Key	SJDDHMSVZMBJPH-YQFWSFKMSA-N
Canonical SMILES	CC(=O)OC12CCCC(C1)(CCC3C2CC3(C)C)C
Molecular Formula	C17H28O2
Wikipedia	β-caryophyllene alcohol acetate

From Pubchem

Property Name	Property Value
Molecular Weight	264.409
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	400.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A A A A A A A A A A A A A A A A A B g A A A A A A A w A A A A B g A A A G A A A A A A G g A A A A A A D 0 S A g A A C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A w P A P g A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	264.209
Exact Mass	264.209
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9407
Human Intestinal Absorption	HIA+	0.9975
Caco-2 Permeability	Caco2+	0.7315
P-glycoprotein Substrate	Substrate	0.5093
P-glycoprotein Inhibitor	Non-inhibitor	0.7023
P-glycoprotein Inhibitor	Non-inhibitor	0.7812
Renal Organic Cation Transporter	Non-inhibitor	0.8306
Distribution
Subcellular localization	Mitochondria	0.6468
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8380
CYP450 2D6 Substrate	Non-substrate	0.8491
CYP450 3A4 Substrate	Substrate	0.7056
CYP450 1A2 Inhibitor	Non-inhibitor	0.8105
CYP450 2C9 Inhibitor	Non-inhibitor	0.7942
CYP450 2D6 Inhibitor	Non-inhibitor	0.9487
CYP450 2C19 Inhibitor	Non-inhibitor	0.6495
CYP450 3A4 Inhibitor	Non-inhibitor	0.9047
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9849
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9730
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8021
AMES Toxicity	Non AMES toxic	0.8269
Carcinogens	Non-carcinogens	0.8138
Fish Toxicity	High FHMT	0.9233
Tetrahymena Pyriformis Toxicity	High TPT	0.8578
Honey Bee Toxicity	High HBT	0.8672
Biodegradation	Not ready biodegradable	0.7664
Acute Oral Toxicity	III	0.8190
Carcinogenicity (Three-class)	Non-required	0.5596

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7367	LogS
Caco-2 Permeability	1.4832	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6523	LD50, mol/kg
Fish Toxicity	1.1708	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1310	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).