Canonical Smiles : CC12CC(OC(=O)C1CC(=O)C3C2CC(CC3C(=O)OC)O)C4=COC=C4
Inchi Key : LPHWMSVPEOJPHG-WEFWDAIHSA-N
IUPAC : methyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate
Pubchem ID : 181851
Smiles : CC12CC(OC(=O)C1CC(=O)C3C2CC(CC3C(=O)OC)O)C4=COC=C4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.15
Volume : 368.6
Density : 1.02
nHA : 7
nHD : 4
nRot : 3
nRing : 4
Max Ring : 14
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 6
TPSA : 112.52
logS : -3.089
logP: 0.649
logD7.4 : 1.672
ABSORPTION
Caco-2 Permeability : -5.313
MDCK Permeability : 0.00000392787
Pgp-inhibitor : 0.001
Pgp-substrate : 0.982
HIA : 0.292
F20% : 0.658
F30% : 0.947
DISTRIBUTION
PPB : 0.762376
VD : 1.071
BBB Penetration : 0.153
Fu : 0.298162
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.359
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.506
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.283
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.228
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 4.95
Fsp : 0.5
MCE-18 : 86.667
NPscore : 2.44
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.081
H-HT : 0.156
DILI : 0.038
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.842
FDAMDD : 0.934
Skin Sensitization : 0.901
Carcinogencity : 0.873
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.931
Bioconcentration Factor : 0.326
IGC50 : 1.898
LC50FM : 3.971
LC50DM : 5.49
NR-AR : 0.706
NR-AR-LBD: 0.331
NR-AhR : 0.216
NR-Aromatase : 0.734
NR-ER : 0.698
NR-ER-LBD : 0.607
NR-PPAR-gamma : 0.541
SR-ARE : 0.096
SR-ATAD5 : 0.02
SR-HSE : 0.032
SR-MMP : 0.934
SR-p53 : 0.669
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 : 3
EXCRETION
CL : 5.815
t1/2 : 0.742
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