Canonical Smiles : CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O
Inchi Key : CFPMRJFTBKYCRR-WBQBDWMHSA-N
IUPAC : [(1R,2R,6R,7S,8S,10R,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
Pubchem ID : 131975
Smiles : CC12CCC3(C1)C(CC2=O)CC(OC(=O)c1ccccc1)C1C(C)(CO)CCCC13C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.26
Volume : 454.744
Density : 0.933
nHA : 4
nHD : 1
nRot : 4
nRing : 5
Max Ring : 15
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.148
Stereo Centers : 7
TPSA : 63.6
logS : -5.157
logP: 4.197
logD7.4 : 4.299
ABSORPTION
Caco-2 Permeability : -5.019
MDCK Permeability : 0.0000199527
Pgp-inhibitor : 0.917
Pgp-substrate : 0
HIA : 0.004
F20% : 0.022
F30% : 0.105
DISTRIBUTION
PPB : 0.986047
VD : 1.122
BBB Penetration : 0.147
Fu : 0.0243394
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.456
CYP 2C19 inhibitor : 0.129
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.205
CYP 2C9 substrate : 0.447
CYP 2D6 inhibitor : 0.092
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.871
CYP 3A4 substrate : 0.43
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 5.596
Fsp : 0.704
MCE-18 : 153.522
NPscore : 2.517
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.219
DILI : 0.032
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.283
FDAMDD : 0.072
Skin Sensitization : 0.028
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.058
Respiratory Toxicity : 0.209
Bioconcentration Factor : 0.497
IGC50 : 4.623
LC50FM : 4.32
LC50DM : 4.922
NR-AR : 0.081
NR-AR-LBD: 0.602
NR-AhR : 0.006
NR-Aromatase : 0.919
NR-ER : 0.392
NR-ER-LBD : 0.33
NR-PPAR-gamma : 0.571
SR-ARE : 0.111
SR-ATAD5 : 0.024
SR-HSE : 0.152
SR-MMP : 0.868
SR-p53 : 0.073
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.518
t1/2 : 0.404
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