Canonical Smiles : Cc1(C=Cc2=C(O1)C3=Cc=Cc=C3Nc2=O)C
Inchi Key : Pxnmnablqwumcx-Uhfffaoysa-N
IUPAC : 2,2-Dimethyl-6H-Pyrano[3,2-C]Quinolin-5-One
Pubchem ID : 68230
Smiles : CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 227.09
Volume : 237.789
Density : 0.955
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 42.09
logS : -3.072
logP: 3.115
logD7.4 : 3.169
ABSORPTION
Caco-2 Permeability : -4.811
MDCK Permeability : 0.0000284886
Pgp-inhibitor : 0.508
Pgp-substrate : 0
HIA : 0.018
F20% : 0.002
F30% : 0.014
DISTRIBUTION
PPB : 0.947663
VD : 0.564
BBB Penetration : 0.249
Fu : 0.0120212
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.606
CYP 2C19 inhibitor : 0.632
CYP 2C19 substrate : 0.369
CYP 2C9 inhibitor : 0.376
CYP 2C9 substrate : 0.854
CYP 2D6 inhibitor : 0.593
CYP 2D6 substrate : 0.374
CYP 3A4 inhibitor : 0.623
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.617
Fsp : 0.214
MCE-18 : 36
NPscore : 1.743
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.882
DILI : 0.944
AMES Toxicity : 0.221
Rat Oral Acute Toxicity : 0.987
FDAMDD : 0.761
Skin Sensitization : 0.213
Carcinogencity : 0.874
Eye Corrosion : 0.003
Eye Irritation : 0.256
Respiratory Toxicity : 0.972
Bioconcentration Factor : 0.634
IGC50 : 2.769
LC50FM : 3.963
LC50DM : 5.188
NR-AR : 0.005
NR-AR-LBD: 0.018
NR-AhR : 0.932
NR-Aromatase : 0.464
NR-ER : 0.084
NR-ER-LBD : 0.403
NR-PPAR-gamma : 0.333
SR-ARE : 0.287
SR-ATAD5 : 0.032
SR-HSE : 0.347
SR-MMP : 0.402
SR-p53 : 0.713
Acute/Aquatic Toxicity Rule : 0
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 : 2.996
t1/2 : 0.383
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