Canonical Smiles : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
Inchi Key : MZPNVEOVZSHYMZ-NTXGJNAHSA-N
IUPAC : (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Pubchem ID : 14034474
Smiles : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 503.115
Density : 0.903
nHA : 3
nHD : 1
nRot : 5
nRing : 5
Max Ring : 18
nHet: 3
fChar : 0
nRig : 25
Flexibility : 0.2
Stereo Centers : 8
TPSA : 54.37
logS : -5.041
logP: 5.944
logD7.4 : 5.163
ABSORPTION
Caco-2 Permeability : -5.162
MDCK Permeability : 0.0000132438
Pgp-inhibitor : 0.08
Pgp-substrate : 0
HIA : 0.021
F20% : 0.731
F30% : 0.985
DISTRIBUTION
PPB : 0.971227
VD : 1.031
BBB Penetration : 0.257
Fu : 0.0191126
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.763
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.145
CYP 2C9 substrate : 0.857
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.55
CYP 3A4 inhibitor : 0.241
CYP 3A4 substrate : 0.125
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 5.433
Fsp : 0.867
MCE-18 : 133.464
NPscore : 3.274
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 : 0.047
H-HT : 0.676
DILI : 0.017
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0.821
Skin Sensitization : 0.063
Carcinogencity : 0.069
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.963
Bioconcentration Factor : 0.567
IGC50 : 3.779
LC50FM : 4.591
LC50DM : 4.469
NR-AR : 0.168
NR-AR-LBD: 0.671
NR-AhR : 0.001
NR-Aromatase : 0.697
NR-ER : 0.342
NR-ER-LBD : 0.776
NR-PPAR-gamma : 0.758
SR-ARE : 0.441
SR-ATAD5 : 0.009
SR-HSE : 0.395
SR-MMP : 0.934
SR-p53 : 0.076
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.408
t1/2 : 0.073
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