Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C
Inchi Key : IFIQVSCCFRXSJV-NWCCWSSZSA-N
IUPAC : (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 12444386
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.35
Volume : 532.122
Density : 0.948
nHA : 6
nHD : 5
nRot : 2
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 11
TPSA : 118.22
logS : -3.589
logP: 3.339
logD7.4 : 3.612
ABSORPTION
Caco-2 Permeability : -5.439
MDCK Permeability : 0.0000163608
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.413
F20% : 0.036
F30% : 0.033
DISTRIBUTION
PPB : 0.940577
VD : 0.48
BBB Penetration : 0.422
Fu : 0.0729369
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.881
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.126
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 5.094
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.178
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.235
DILI : 0.012
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.154
FDAMDD : 0.172
Skin Sensitization : 0.008
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.852
Bioconcentration Factor : 0.434
IGC50 : 3.926
LC50FM : 4.286
LC50DM : 5.344
NR-AR : 0.011
NR-AR-LBD: 0.02
NR-AhR : 0
NR-Aromatase : 0.898
NR-ER : 0.084
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.788
SR-ARE : 0.545
SR-ATAD5 : 0.016
SR-HSE : 0.439
SR-MMP : 0.959
SR-p53 : 0.495
Acute/Aquatic Toxicity Rule : 1
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 : 2.446
t1/2 : 0.068
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