2,6-BIS(1-METHYLHEPTADECYL)-P-CRESOL

General Information

Mainterm2,6-BIS(1-METHYLHEPTADECYL)-P-CRESOL
CAS Reg.No.(or other ID)5012-62-4
Regnum 175.105
178.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID62557
IUPAC Name4-methyl-2,6-di(octadecan-2-yl)phenol
InChIInChI=1S/C43H80O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(4)41-36-38(3)37-42(43(41)44)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39-40,44H,6-35H2,1-5H3
InChI KeyGXUYCJJDHBJKHA-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCCCCCC(C)C1=CC(=CC(=C1O)C(C)CCCCCCCCCCCCCCCC)C
Molecular FormulaC43H80O
Wikipedia2,6-bis(1-methylheptadecyl)-p-cresol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight613.112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count32
Complexity523.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 I A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D Q S A m A A y B o A A A g C A A i B C A A A C A A A g I A A A i A A E C I g I J i K C E R K A c A A k w B E I m A e A w O A O o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area20.2
Monoisotopic Mass612.621
Exact Mass612.621
XLogP3None
XLogP3-AA20.4
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count44
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9660
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.8604
P-glycoprotein SubstrateNon-substrate0.5208
P-glycoprotein InhibitorNon-inhibitor0.9437
Non-inhibitor0.7664
Renal Organic Cation TransporterNon-inhibitor0.8409
Distribution
Subcellular localizationMitochondria0.7628
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7357
CYP450 2D6 SubstrateNon-substrate0.6628
CYP450 3A4 SubstrateSubstrate0.5302
CYP450 1A2 InhibitorInhibitor0.7628
CYP450 2C9 InhibitorNon-inhibitor0.6809
CYP450 2D6 InhibitorNon-inhibitor0.8141
CYP450 2C19 InhibitorNon-inhibitor0.6848
CYP450 3A4 InhibitorNon-inhibitor0.7354
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5084
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6197
Non-inhibitor0.5236
AMES ToxicityNon AMES toxic0.9324
CarcinogensNon-carcinogens0.7514
Fish ToxicityHigh FHMT0.9851
Tetrahymena Pyriformis ToxicityHigh TPT0.9977
Honey Bee ToxicityHigh HBT0.7350
BiodegradationNot ready biodegradable0.9300
Acute Oral ToxicityIII0.4752
Carcinogenicity (Three-class)Non-required0.7005

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.5318LogS
Caco-2 Permeability1.6148LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0128LD50, mol/kg
Fish Toxicity-0.5981pLC50, mg/L
Tetrahymena Pyriformis Toxicity2.0895pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassPhenols
SubclassCresols
Intermediate Tree NodesNot available
Direct ParentPara cresols
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsP-cresol - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

From ClassyFire