Canonical Smiles : CC(CCC=C(C)C(=O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC(=O)C)C
Inchi Key : CMZBZSYVSSTDFZ-VQADAVLBSA-N
IUPAC : (Z,6S)-6-[(1S,2R,3R,5R,10R,11R,14R,15S)-3-acetyloxy-2,6,6,10-tetramethyl-7-oxo-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid
Pubchem ID : 163008023
Smiles : CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC34CC3(CCC4C(C)CC=CC(C)C(=O)O)C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 512.35
Volume : 552.651
Density : 0.927
nHA : 5
nHD : 1
nRot : 7
nRing : 5
Max Ring : 15
nHet: 5
fChar : 0
nRig : 26
Flexibility : 0.269
Stereo Centers : 10
TPSA : 80.67
logS : -4.925
logP: 4.227
logD7.4 : 4.078
ABSORPTION
Caco-2 Permeability : -5.157
MDCK Permeability : 0.0000194034
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.03
F20% : 0.003
F30% : 0.878
DISTRIBUTION
PPB : 0.997385
VD : 0.675
BBB Penetration : 0.959
Fu : 0.034182
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.464
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.158
CYP 2C9 substrate : 0.893
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.205
CYP 3A4 inhibitor : 0.235
CYP 3A4 substrate : 0.166
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MEDICINAL CHEMISTRY
QED : 0.311
SAscore : 5.284
Fsp : 0.844
MCE-18 : 100.475
NPscore : 3.5
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 : 0.004
H-HT : 0.145
DILI : 0.032
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.554
Skin Sensitization : 0.011
Carcinogencity : 0.166
Eye Corrosion : 0.003
Eye Irritation : 0.064
Respiratory Toxicity : 0.952
Bioconcentration Factor : 0.457
IGC50 : 4.295
LC50FM : 5.132
LC50DM : 5.162
NR-AR : 0.475
NR-AR-LBD: 0.611
NR-AhR : 0.003
NR-Aromatase : 0.671
NR-ER : 0.27
NR-ER-LBD : 0.801
NR-PPAR-gamma : 0.949
SR-ARE : 0.151
SR-ATAD5 : 0.017
SR-HSE : 0.392
SR-MMP : 0.935
SR-p53 : 0.209
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.605
t1/2 : 0.119
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