2,2,5,7,8-Pentamethyl-6-chromanol

General Information

Mainterm2,2,5,7,8-Pentamethyl-6-chromanol
CAS Reg.No.(or other ID)950-99-2
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID99479
IUPAC Name2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-ol
InChIInChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
InChI KeySEBPXHSZHLFWRL-UHFFFAOYSA-N
Canonical SMILESCC1=C(C(=C2CCC(OC2=C1C)(C)C)C)O
Molecular FormulaC14H20O2
Wikipediachromanol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight220.312
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity262.0
CACTVS Substructure Key Fingerprint A A A D c e B w M 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 0 Q A A A A A A A A A C R A A A A G g A A C A A A D E S A m A A C B o A A B g C A A g B A A A A C C A A g I A A A i A A E C I g M J i K G M B q C e C C k w B E I u A f A w P A O w Q A D A A A Y A A C C A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area29.5
Monoisotopic Mass220.146
Exact Mass220.146
XLogP3None
XLogP3-AA3.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count16
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
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+0.9664
Human Intestinal AbsorptionHIA+0.9853
Caco-2 PermeabilityCaco2+0.8654
P-glycoprotein SubstrateSubstrate0.6677
P-glycoprotein InhibitorNon-inhibitor0.7511
Non-inhibitor0.7789
Renal Organic Cation TransporterNon-inhibitor0.8209
Distribution
Subcellular localizationMitochondria0.6585
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6783
CYP450 2D6 SubstrateNon-substrate0.7729
CYP450 3A4 SubstrateSubstrate0.7574
CYP450 1A2 InhibitorInhibitor0.6442
CYP450 2C9 InhibitorNon-inhibitor0.8118
CYP450 2D6 InhibitorNon-inhibitor0.8886
CYP450 2C19 InhibitorNon-inhibitor0.8103
CYP450 3A4 InhibitorNon-inhibitor0.8802
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8182
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8945
Non-inhibitor0.7718
AMES ToxicityNon AMES toxic0.8670
CarcinogensNon-carcinogens0.8906
Fish ToxicityHigh FHMT0.6147
Tetrahymena Pyriformis ToxicityHigh TPT0.9471
Honey Bee ToxicityHigh HBT0.7276
BiodegradationNot ready biodegradable0.9756
Acute Oral ToxicityIII0.7670
Carcinogenicity (Three-class)Non-required0.6249

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.0807LogS
Caco-2 Permeability1.8585LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2755LD50, mol/kg
Fish Toxicity0.5012pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5064pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzopyrans
Subclass1-benzopyrans
Intermediate Tree NodesNot available
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents2,2-dimethyl-1-benzopyran - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

From ClassyFire