Canonical Smiles : CCCCOC(=O)C1CC(CC2C1C(=O)CC3C2(CC(OC3=O)C4=COC=C4)C)O
Inchi Key : KMLQBHMEPVHNNG-UHFFFAOYSA-N
IUPAC : butyl 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 : 131752051
Smiles : CCCCOC(=O)C1CC(CC2C1C(=O)CC3C2(CC(OC3=O)C4=COC=C4)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 418.2
Volume : 420.488
Density : 0.995
nHA : 7
nHD : 4
nRot : 6
nRing : 4
Max Ring : 14
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 6
TPSA : 112.52
logS : -3.653
logP: 2.145
logD7.4 : 2.62
ABSORPTION
Caco-2 Permeability : -5.288
MDCK Permeability : 0.00000935592
Pgp-inhibitor : 0.002
Pgp-substrate : 0.94
HIA : 0.389
F20% : 0.971
F30% : 0.973
DISTRIBUTION
PPB : 0.916391
VD : 1.19
BBB Penetration : 0.119
Fu : 0.126834
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.52
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.841
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.793
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.214
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.192
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 4.872
Fsp : 0.565
MCE-18 : 84.722
NPscore : 2.128
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.192
H-HT : 0.165
DILI : 0.034
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.942
FDAMDD : 0.931
Skin Sensitization : 0.9
Carcinogencity : 0.786
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.942
Bioconcentration Factor : 0.775
IGC50 : 3.067
LC50FM : 4.824
LC50DM : 5.565
NR-AR : 0.711
NR-AR-LBD: 0.142
NR-AhR : 0.139
NR-Aromatase : 0.86
NR-ER : 0.786
NR-ER-LBD : 0.618
NR-PPAR-gamma : 0.809
SR-ARE : 0.235
SR-ATAD5 : 0.017
SR-HSE : 0.056
SR-MMP : 0.956
SR-p53 : 0.759
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 : 7.257
t1/2 : 0.772
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