Canonical Smiles : Cccc1=Cc(=C(C(=C1)O)C2C=C(Ccc2C(=C)C)C)O
Inchi Key : Reozwegfphtfei-Jksujkdbsa-N
IUPAC : 2-[(1R,6R)-3-Methyl-6-Prop-1-En-2-Ylcyclohex-2-En-1-Yl]-5-Propylbenzene-1,3-Diol
Pubchem ID : 11601669
Smiles : C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.19
Volume : 324.465
Density : 0.882
nHA : 2
nHD : 2
nRot : 4
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 2
TPSA : 40.46
logS : -2.991
logP: 5.524
logD7.4 : 4.251
ABSORPTION
Caco-2 Permeability : -4.694
MDCK Permeability : 0.0000177204
Pgp-inhibitor : 0.99
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.982
F30% : 0.959
DISTRIBUTION
PPB : 0.986289
VD : 8.213
BBB Penetration : 0.119
Fu : 0.0087508
METABOLISM
CYP 1A2 inhibitor : 0.787
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.904
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.757
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.81
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.508
CYP 3A4 substrate : 0.463
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MEDICINAL CHEMISTRY
QED : 0.759
SAscore : 3.531
Fsp : 0.474
MCE-18 : 46
NPscore : 2.005
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 : 0.036
H-HT : 0.615
DILI : 0.107
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.281
FDAMDD : 0.941
Skin Sensitization : 0.515
Carcinogencity : 0.051
Eye Corrosion : 0.003
Eye Irritation : 0.396
Respiratory Toxicity : 0.885
Bioconcentration Factor : 1.963
IGC50 : 4.884
LC50FM : 6.199
LC50DM : 7.134
NR-AR : 0.023
NR-AR-LBD: 0.008
NR-AhR : 0.615
NR-Aromatase : 0.366
NR-ER : 0.206
NR-ER-LBD : 0.798
NR-PPAR-gamma : 0.73
SR-ARE : 0.394
SR-ATAD5 : 0.016
SR-HSE : 0.86
SR-MMP : 0.968
SR-p53 : 0.523
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 : 4.814
t1/2 : 0.142
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