Canonical Smiles : Cc1C(C(Oc1C2=Cc=C(C=C2)O)C3=Cc=C(C=C3)O)C
Inchi Key : Pibjadpezqhmqs-Kzblupiwsa-N
IUPAC : 4-[(2S,3R,4S,5R)-5-(4-Hydroxyphenyl)-3,4-Dimethyloxolan-2-Yl]Phenol
Pubchem ID : 454714
Smiles : CC1C(c2ccc(O)cc2)OC(c2ccc(O)cc2)C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.14
Volume : 304.767
Density : 0.932
nHA : 3
nHD : 2
nRot : 2
nRing : 3
Max Ring : 6
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 4
TPSA : 49.69
logS : -3.593
logP: 3.575
logD7.4 : 3.523
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.00000951592
Pgp-inhibitor : 0.004
Pgp-substrate : 0.004
HIA : 0.008
F20% : 0.064
F30% : 0.022
DISTRIBUTION
PPB : 0.952785
VD : 1.313
BBB Penetration : 0.099
Fu : 0.0230309
METABOLISM
CYP 1A2 inhibitor : 0.145
CYP 1A2 substrate : 0.334
CYP 2C19 inhibitor : 0.896
CYP 2C19 substrate : 0.498
CYP 2C9 inhibitor : 0.754
CYP 2C9 substrate : 0.971
CYP 2D6 inhibitor : 0.649
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.677
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.869
SAscore : 3.269
Fsp : 0.333
MCE-18 : 56.667
NPscore : 1.047
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.062
DILI : 0.032
AMES Toxicity : 0.235
Rat Oral Acute Toxicity : 0.601
FDAMDD : 0.261
Skin Sensitization : 0.212
Carcinogencity : 0.452
Eye Corrosion : 0.003
Eye Irritation : 0.777
Respiratory Toxicity : 0.237
Bioconcentration Factor : 1.867
IGC50 : 5.062
LC50FM : 5.36
LC50DM : 5.519
NR-AR : 0.01
NR-AR-LBD: 0.005
NR-AhR : 0.017
NR-Aromatase : 0.232
NR-ER : 0.958
NR-ER-LBD : 0.987
NR-PPAR-gamma : 0.004
SR-ARE : 0.519
SR-ATAD5 : 0.04
SR-HSE : 0.676
SR-MMP : 0.977
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.124
t1/2 : 0.187
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