Canonical Smiles : Cccc1=Cc(=C(C(=C1)O)Cc=C(C)Ccc=C(C)C)O
Inchi Key : Yjyidzlgvyopgu-Xntdxejssa-N
IUPAC : 2-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5-Propylbenzene-1,3-Diol
Pubchem ID : 59444407
Smiles : CCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.21
Volume : 333.022
Density : 0.865
nHA : 2
nHD : 2
nRot : 7
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.875
Stereo Centers : 0
TPSA : 40.46
logS : -3.664
logP: 6.958
logD7.4 : 4.717
ABSORPTION
Caco-2 Permeability : -4.747
MDCK Permeability : 0.0000229391
Pgp-inhibitor : 0.899
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.999
F30% : 0.999
DISTRIBUTION
PPB : 0.989755
VD : 8.451
BBB Penetration : 0.138
Fu : 0.0252061
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.243
CYP 2C19 inhibitor : 0.906
CYP 2C19 substrate : 0.177
CYP 2C9 inhibitor : 0.783
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.918
CYP 2D6 substrate : 0.678
CYP 3A4 inhibitor : 0.389
CYP 3A4 substrate : 0.158
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MEDICINAL CHEMISTRY
QED : 0.67
SAscore : 2.702
Fsp : 0.474
MCE-18 : 9
NPscore : 1.892
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 : 0.039
H-HT : 0.609
DILI : 0.025
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.085
Skin Sensitization : 0.926
Carcinogencity : 0.078
Eye Corrosion : 0.007
Eye Irritation : 0.856
Respiratory Toxicity : 0.151
Bioconcentration Factor : 1.833
IGC50 : 4.501
LC50FM : 5.324
LC50DM : 6.132
NR-AR : 0.026
NR-AR-LBD: 0.006
NR-AhR : 0.501
NR-Aromatase : 0.404
NR-ER : 0.672
NR-ER-LBD : 0.827
NR-PPAR-gamma : 0.807
SR-ARE : 0.54
SR-ATAD5 : 0.008
SR-HSE : 0.721
SR-MMP : 0.959
SR-p53 : 0.29
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 : 14.214
t1/2 : 0.386
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