Canonical Smiles : CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
Inchi Key : BOJKULTULYSRAS-OTESTREVSA-N
IUPAC : (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Pubchem ID : 5318517
Smiles : C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC1C(=O)OCC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.21
Volume : 364.849
Density : 0.96
nHA : 5
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 7
TPSA : 86.99
logS : -2.879
logP: 1.58
logD7.4 : 1.279
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.0000878955
Pgp-inhibitor : 0
Pgp-substrate : 0.013
HIA : 0.245
F20% : 0.039
F30% : 0.036
DISTRIBUTION
PPB : 0.301032
VD : 0.612
BBB Penetration : 0.955
Fu : 0.67212
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.219
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.53
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.085
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.268
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.534
SAscore : 4.942
Fsp : 0.75
MCE-18 : 59.086
NPscore : 3.02
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.012
DILI : 0.086
AMES Toxicity : 0.327
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.868
Skin Sensitization : 0.026
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.887
Bioconcentration Factor : 0.799
IGC50 : 4.909
LC50FM : 6.605
LC50DM : 6.4
NR-AR : 0.006
NR-AR-LBD: 0.007
NR-AhR : 0.003
NR-Aromatase : 0.017
NR-ER : 0.091
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.007
SR-ARE : 0.055
SR-ATAD5 : 0.011
SR-HSE : 0.106
SR-MMP : 0.178
SR-p53 : 0.025
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.907
t1/2 : 0.249
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