Canonical Smiles : Coc1=C(C=C2C(=C1)C=Cc(=O)O2)O
Inchi Key : Rodxrvnmmdrfik-Uhfffaoysa-N
IUPAC : 7-Hydroxy-6-Methoxychromen-2-One
Pubchem ID : 5280460
Smiles : COc1cc2ccc(=O)oc2cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.04
Volume : 186.382
Density : 1.03
nHA : 4
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 59.67
logS : -2.154
logP: 1.191
logD7.4 : 1.312
ABSORPTION
Caco-2 Permeability : -4.725
MDCK Permeability : 0.0000162778
Pgp-inhibitor : 0.003
Pgp-substrate : 0.945
HIA : 0.009
F20% : 0.236
F30% : 0.998
DISTRIBUTION
PPB : 0.836176
VD : 0.689
BBB Penetration : 0.157
Fu : 0.193869
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.181
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.85
CYP 2D6 inhibitor : 0.487
CYP 2D6 substrate : 0.878
CYP 3A4 inhibitor : 0.305
CYP 3A4 substrate : 0.292
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MEDICINAL CHEMISTRY
QED : 0.695
SAscore : 2.052
Fsp : 0.1
MCE-18 : 11
NPscore : 1.082
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.09
H-HT : 0.245
DILI : 0.814
AMES Toxicity : 0.06
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.372
Skin Sensitization : 0.555
Carcinogencity : 0.595
Eye Corrosion : 0.358
Eye Irritation : 0.978
Respiratory Toxicity : 0.233
Bioconcentration Factor : 0.878
IGC50 : 3.764
LC50FM : 3.526
LC50DM : 4.918
NR-AR : 0.081
NR-AR-LBD: 0.039
NR-AhR : 0.77
NR-Aromatase : 0.068
NR-ER : 0.189
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.043
SR-ARE : 0.268
SR-ATAD5 : 0.453
SR-HSE : 0.236
SR-MMP : 0.316
SR-p53 : 0.736
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.312
t1/2 : 0.85
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