Canonical Smiles : Ccc(C)C(=O)Oc1Cc2=C(C=Cc3=C2Oc(=O)C=C3)Oc1(C)C
Inchi Key : Snisdaocvkrkng-Uhfffaoysa-N
IUPAC : (8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-H]Chromen-9-Yl) 2-Methylbutanoate
Pubchem ID : 11002035
Smiles : CCC(C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.15
Volume : 339.643
Density : 0.972
nHA : 5
nHD : 0
nRot : 4
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 2
TPSA : 65.74
logS : -3.337
logP: 4.022
logD7.4 : 3.414
ABSORPTION
Caco-2 Permeability : -4.704
MDCK Permeability : 0.0000204488
Pgp-inhibitor : 0.962
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.014
F30% : 0.992
DISTRIBUTION
PPB : 0.952194
VD : 0.885
BBB Penetration : 0.083
Fu : 0.0508213
METABOLISM
CYP 1A2 inhibitor : 0.823
CYP 1A2 substrate : 0.837
CYP 2C19 inhibitor : 0.613
CYP 2C19 substrate : 0.348
CYP 2C9 inhibitor : 0.671
CYP 2C9 substrate : 0.662
CYP 2D6 inhibitor : 0.249
CYP 2D6 substrate : 0.316
CYP 3A4 inhibitor : 0.475
CYP 3A4 substrate : 0.481
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MEDICINAL CHEMISTRY
QED : 0.637
SAscore : 3.573
Fsp : 0.474
MCE-18 : 64.286
NPscore : 2.158
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.965
DILI : 0.833
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.149
FDAMDD : 0.344
Skin Sensitization : 0.092
Carcinogencity : 0.877
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.617
Bioconcentration Factor : 1.364
IGC50 : 3.957
LC50FM : 4.685
LC50DM : 5.268
NR-AR : 0.737
NR-AR-LBD: 0.017
NR-AhR : 0.184
NR-Aromatase : 0.867
NR-ER : 0.182
NR-ER-LBD : 0.591
NR-PPAR-gamma : 0.868
SR-ARE : 0.067
SR-ATAD5 : 0.009
SR-HSE : 0.012
SR-MMP : 0.215
SR-p53 : 0.232
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.017
t1/2 : 0.29
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