Canonical Smiles : CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)O)C)C
Inchi Key : IPIKCTWGPWLVBN-PTOBDFHPSA-N
IUPAC : (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Pubchem ID : 6451058
Smiles : CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.32
Volume : 512.139
Density : 0.946
nHA : 5
nHD : 2
nRot : 3
nRing : 6
Max Ring : 18
nHet: 5
fChar : 0
nRig : 30
Flexibility : 0.1
Stereo Centers : 11
TPSA : 83.83
logS : -4.541
logP: 3.934
logD7.4 : 4.446
ABSORPTION
Caco-2 Permeability : -5.228
MDCK Permeability : 0.0000170272
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.021
F20% : 0.016
F30% : 0.892
DISTRIBUTION
PPB : 0.980778
VD : 0.935
BBB Penetration : 0.235
Fu : 0.0321069
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.421
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.102
CYP 2C9 substrate : 0.488
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.201
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.369
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 5.864
Fsp : 0.867
MCE-18 : 156
NPscore : 3.362
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.397
DILI : 0.011
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.163
FDAMDD : 0.84
Skin Sensitization : 0.263
Carcinogencity : 0.071
Eye Corrosion : 0.003
Eye Irritation : 0.085
Respiratory Toxicity : 0.892
Bioconcentration Factor : 0.768
IGC50 : 4.651
LC50FM : 4.776
LC50DM : 5.288
NR-AR : 0.12
NR-AR-LBD: 0.788
NR-AhR : 0
NR-Aromatase : 0.714
NR-ER : 0.341
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.958
SR-ARE : 0.733
SR-ATAD5 : 0.023
SR-HSE : 0.374
SR-MMP : 0.945
SR-p53 : 0.561
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.543
t1/2 : 0.061
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