Canonical Smiles : Cc1=Cc(=C(C(=C1Cc=C(C)C)O)Cc=C(C)Ccc=C(C)C)O
Inchi Key : Xglwdzcgsbtqld-Gztjuznosa-N
IUPAC : 2-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5-Methyl-4-(3-Methylbut-2-Enyl)Benzene-1,3-Diol
Pubchem ID : 10336642
Smiles : CC(C)=CCCC(C)=CCc1c(O)cc(C)c(CC=C(C)C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.24
Volume : 382.273
Density : 0.859
nHA : 2
nHD : 2
nRot : 7
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.778
Stereo Centers : 0
TPSA : 40.46
logS : -4.064
logP: 7.773
logD7.4 : 4.733
ABSORPTION
Caco-2 Permeability : -4.738
MDCK Permeability : 0.0000148866
Pgp-inhibitor : 0.246
Pgp-substrate : 0.008
HIA : 0.006
F20% : 0.999
F30% : 0.999
DISTRIBUTION
PPB : 0.899889
VD : 9.485
BBB Penetration : 0.109
Fu : 0.0792045
METABOLISM
CYP 1A2 inhibitor : 0.831
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.248
CYP 2C9 inhibitor : 0.713
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.672
CYP 2D6 substrate : 0.59
CYP 3A4 inhibitor : 0.309
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.589
SAscore : 2.987
Fsp : 0.455
MCE-18 : 11
NPscore : 1.942
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 : 0.925
DILI : 0.02
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.028
Skin Sensitization : 0.918
Carcinogencity : 0.106
Eye Corrosion : 0.003
Eye Irritation : 0.273
Respiratory Toxicity : 0.214
Bioconcentration Factor : 1.909
IGC50 : 4.178
LC50FM : 5.692
LC50DM : 6.194
NR-AR : 0.017
NR-AR-LBD: 0.009
NR-AhR : 0.139
NR-Aromatase : 0.418
NR-ER : 0.762
NR-ER-LBD : 0.763
NR-PPAR-gamma : 0.869
SR-ARE : 0.519
SR-ATAD5 : 0.006
SR-HSE : 0.665
SR-MMP : 0.96
SR-p53 : 0.795
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.096
t1/2 : 0.221
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