Canonical Smiles : CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)C
Inchi Key : DYTVUYVLJDSMFA-ZHLOSDGBSA-N
IUPAC : [(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Pubchem ID : 13970054
Smiles : CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)CCC23C)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 2
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 10
TPSA : 26.3
logS : -6.929
logP: 7.794
logD7.4 : 5.631
ABSORPTION
Caco-2 Permeability : -4.926
MDCK Permeability : 0.00000753535
Pgp-inhibitor : 0.223
Pgp-substrate : 0
HIA : 0.012
F20% : 0.884
F30% : 0.931
DISTRIBUTION
PPB : 1.00345
VD : 2.291
BBB Penetration : 0.313
Fu : 0.020259
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.308
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.968
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.262
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.57
CYP 3A4 inhibitor : 0.197
CYP 3A4 substrate : 0.66
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.81
Fsp : 0.906
MCE-18 : 100.918
NPscore : 3.116
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.217
DILI : 0.149
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.247
FDAMDD : 0.744
Skin Sensitization : 0.129
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.057
Respiratory Toxicity : 0.599
Bioconcentration Factor : 3.05
IGC50 : 5.519
LC50FM : 7.066
LC50DM : 6.845
NR-AR : 0.006
NR-AR-LBD: 0.024
NR-AhR : 0
NR-Aromatase : 0.209
NR-ER : 0.271
NR-ER-LBD : 0.938
NR-PPAR-gamma : 0.024
SR-ARE : 0.056
SR-ATAD5 : 0.003
SR-HSE : 0.093
SR-MMP : 0.631
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
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 : 12.39
t1/2 : 0.008
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