Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)Cos(=O)(=O)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : Xbzywsmvvkyhqn-Mypruechsa-N
IUPAC : (4As,6Ar,6As,6Br,8Ar,9R,10S,12Ar,14Bs)-10-Hydroxy-2,2,6A,6B,9,12A-Hexamethyl-9-(Sulfooxymethyl)-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Pubchem ID : 451674
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 552.31
Volume : 559.421
Density : 0.987
nHA : 7
nHD : 3
nRot : 4
nRing : 5
Max Ring : 22
nHet: 8
fChar : 0
nRig : 29
Flexibility : 0.138
Stereo Centers : 9
TPSA : 121.13
logS : -2.673
logP: 3.714
logD7.4 : 3.797
ABSORPTION
Caco-2 Permeability : -5.384
MDCK Permeability : 0.0000185476
Pgp-inhibitor : 0.013
Pgp-substrate : 0
HIA : 0.781
F20% : 0.834
F30% : 0.454
DISTRIBUTION
PPB : 0.984469
VD : 0.971
BBB Penetration : 0.17
Fu : 0.0337114
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.771
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.55
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 4.954
Fsp : 0.9
MCE-18 : 113.474
NPscore : 3.129
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.364
DILI : 0.01
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.123
FDAMDD : 0.764
Skin Sensitization : 0.015
Carcinogencity : 0.583
Eye Corrosion : 0.003
Eye Irritation : 0.141
Respiratory Toxicity : 0.984
Bioconcentration Factor : 0.785
IGC50 : 4.846
LC50FM : 5.907
LC50DM : 5.671
NR-AR : 0.007
NR-AR-LBD: 0.023
NR-AhR : 0.002
NR-Aromatase : 0.476
NR-ER : 0.233
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.966
SR-ARE : 0.712
SR-ATAD5 : 0.006
SR-HSE : 0.148
SR-MMP : 0.948
SR-p53 : 0.335
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.114
t1/2 : 0.021
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