Canonical Smiles : CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
Inchi Key : UROPGAQBZGIPQC-FTJZBDSDSA-N
IUPAC : (6bR,12aR,14aS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 145999113
Smiles : CC(=O)OC1CCC2(C)C3CCC4(C)C(=CCC5(C(=O)O)CCC(C)(C)CC45)C3(C)CCC2C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 498.37
Volume : 546.497
Density : 0.912
nHA : 4
nHD : 1
nRot : 3
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.107
Stereo Centers : 8
TPSA : 63.6
logS : -5.049
logP: 6.495
logD7.4 : 5.214
ABSORPTION
Caco-2 Permeability : -5.1
MDCK Permeability : 0.0000140656
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.018
F20% : 0.007
F30% : 0.692
DISTRIBUTION
PPB : 0.982309
VD : 0.759
BBB Penetration : 0.186
Fu : 0.0238589
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.313
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.86
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.189
CYP 3A4 inhibitor : 0.108
CYP 3A4 substrate : 0.192
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 4.855
Fsp : 0.875
MCE-18 : 106.667
NPscore : 2.906
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
H-HT : 0.2
DILI : 0.013
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.442
Skin Sensitization : 0.012
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.788
Respiratory Toxicity : 0.953
Bioconcentration Factor : 2.984
IGC50 : 5.077
LC50FM : 6.561
LC50DM : 5.862
NR-AR : 0.039
NR-AR-LBD: 0.027
NR-AhR : 0.001
NR-Aromatase : 0.878
NR-ER : 0.148
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.965
SR-ARE : 0.572
SR-ATAD5 : 0.011
SR-HSE : 0.13
SR-MMP : 0.897
SR-p53 : 0.388
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 : 1.878
t1/2 : 0.019
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