Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1O)C)C(=O)O)C
Inchi Key : AMUBZPULDIMIKH-LYJAPVISSA-N
IUPAC : (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 21726783
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.34
Volume : 540.912
Density : 0.962
nHA : 7
nHD : 6
nRot : 3
nRing : 5
Max Ring : 22
nHet: 7
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 10
TPSA : 138.45
logS : -3.418
logP: 2.647
logD7.4 : 2.82
ABSORPTION
Caco-2 Permeability : -5.618
MDCK Permeability : 0.0000279835
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.604
F20% : 0.215
F30% : 0.013
DISTRIBUTION
PPB : 0.887526
VD : 0.517
BBB Penetration : 0.581
Fu : 0.118971
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.134
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.137
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.106
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MEDICINAL CHEMISTRY
QED : 0.314
SAscore : 5.196
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.112
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.357
DILI : 0.009
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.25
Skin Sensitization : 0.002
Carcinogencity : 0.091
Eye Corrosion : 0.003
Eye Irritation : 0.033
Respiratory Toxicity : 0.944
Bioconcentration Factor : 0.217
IGC50 : 3.162
LC50FM : 3.254
LC50DM : 4.95
NR-AR : 0.018
NR-AR-LBD: 0.017
NR-AhR : 0.001
NR-Aromatase : 0.911
NR-ER : 0.093
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.703
SR-ARE : 0.707
SR-ATAD5 : 0.015
SR-HSE : 0.308
SR-MMP : 0.942
SR-p53 : 0.594
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 : 1.904
t1/2 : 0.073
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