Canonical Smiles : CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C(=O)O)C)C
Inchi Key : IQYUEJTVDLHZDJ-PVLVPSCMSA-N
IUPAC : (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
Pubchem ID : 44411975
Smiles : CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C(=O)O)C1(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 : -5.459
logP: 6.957
logD7.4 : 5.602
ABSORPTION
Caco-2 Permeability : -5.086
MDCK Permeability : 0.0000143813
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.021
F20% : 0.006
F30% : 0.682
DISTRIBUTION
PPB : 0.998629
VD : 0.763
BBB Penetration : 0.55
Fu : 0.0264746
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.263
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.13
CYP 2C9 substrate : 0.876
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.357
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 4.745
Fsp : 0.875
MCE-18 : 106.667
NPscore : 3.062
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 : 0.001
H-HT : 0.167
DILI : 0.022
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.049
FDAMDD : 0.294
Skin Sensitization : 0.009
Carcinogencity : 0.022
Eye Corrosion : 0.007
Eye Irritation : 0.266
Respiratory Toxicity : 0.964
Bioconcentration Factor : 2.998
IGC50 : 5.168
LC50FM : 6.482
LC50DM : 6.396
NR-AR : 0.233
NR-AR-LBD: 0.046
NR-AhR : 0.001
NR-Aromatase : 0.83
NR-ER : 0.181
NR-ER-LBD : 0.65
NR-PPAR-gamma : 0.962
SR-ARE : 0.306
SR-ATAD5 : 0.007
SR-HSE : 0.391
SR-MMP : 0.852
SR-p53 : 0.275
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 : 1.791
t1/2 : 0.014
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