Canonical Smiles : Cccccc1=Cc(=C(C(=C1)O)C2C=C(Ccc2C(=C)C)C)O
Inchi Key : Qhmbsvqnzztugm-Zwkotpchsa-N
IUPAC : 2-[(1R,6R)-3-Methyl-6-Prop-1-En-2-Ylcyclohex-2-En-1-Yl]-5-Pentylbenzene-1,3-Diol
Pubchem ID : 644019
Smiles : C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.22
Volume : 359.057
Density : 0.875
nHA : 2
nHD : 2
nRot : 6
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 2
TPSA : 40.46
logS : -2.857
logP: 6.517
logD7.4 : 4.64
ABSORPTION
Caco-2 Permeability : -4.73
MDCK Permeability : 0.0000175353
Pgp-inhibitor : 0.991
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.993
F30% : 0.983
DISTRIBUTION
PPB : 0.992966
VD : 8.732
BBB Penetration : 0.19
Fu : 0.00741971
METABOLISM
CYP 1A2 inhibitor : 0.728
CYP 1A2 substrate : 0.927
CYP 2C19 inhibitor : 0.938
CYP 2C19 substrate : 0.85
CYP 2C9 inhibitor : 0.617
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.803
CYP 2D6 substrate : 0.841
CYP 3A4 inhibitor : 0.576
CYP 3A4 substrate : 0.394
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MEDICINAL CHEMISTRY
QED : 0.511
SAscore : 3.461
Fsp : 0.524
MCE-18 : 45.5
NPscore : 1.985
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.592
DILI : 0.076
AMES Toxicity : 0.09
Rat Oral Acute Toxicity : 0.382
FDAMDD : 0.944
Skin Sensitization : 0.724
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.511
Respiratory Toxicity : 0.879
Bioconcentration Factor : 2.176
IGC50 : 5.102
LC50FM : 6.519
LC50DM : 7.098
NR-AR : 0.025
NR-AR-LBD: 0.006
NR-AhR : 0.567
NR-Aromatase : 0.764
NR-ER : 0.198
NR-ER-LBD : 0.772
NR-PPAR-gamma : 0.841
SR-ARE : 0.571
SR-ATAD5 : 0.016
SR-HSE : 0.872
SR-MMP : 0.975
SR-p53 : 0.612
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.332
t1/2 : 0.094
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