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Details of : 6-Methylcoumarin
Canonical Smiles : CC1=CC2=C(C=C1)OC(=O)C=C2
Inchi Key : FXFYOPQLGGEACP-UHFFFAOYSA-N
IUPAC : 6-methylchromen-2-one
Pubchem ID : 7092
Smiles : Cc1ccc2oc(=O)ccc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 160.05
Volume : 168.802
Density : 0.948
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 30.21
logS : -2.52
logP: 2.105
logD7.4 : 2.066
ABSORPTION
Caco-2 Permeability : -4.637
MDCK Permeability : 0.0000187999
Pgp-inhibitor : 0.004
Pgp-substrate : 0.986
HIA : 0.004
F20% : 0.959
F30% : 0.998
DISTRIBUTION
PPB : 0.898329
VD : 0.636
BBB Penetration : 0.136
Fu : 0.0946214
METABOLISM
CYP 1A2 inhibitor : 0.979
CYP 1A2 substrate : 0.94
CYP 2C19 inhibitor : 0.555
CYP 2C19 substrate : 0.166
CYP 2C9 inhibitor : 0.129
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.468
CYP 2D6 substrate : 0.884
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.419
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 1.777
Fsp : 0.1
MCE-18 : 10
NPscore : -0.037
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.177
H-HT : 0.228
DILI : 0.813
AMES Toxicity : 0.175
Rat Oral Acute Toxicity : 0.233
FDAMDD : 0.109
Skin Sensitization : 0.216
Carcinogencity : 0.898
Eye Corrosion : 0.768
Eye Irritation : 0.989
Respiratory Toxicity : 0.06
Bioconcentration Factor : 1.21
IGC50 : 3.528
LC50FM : 3.995
LC50DM : 4.721
NR-AR : 0.068
NR-AR-LBD: 0.004
NR-AhR : 0.047
NR-Aromatase : 0.011
NR-ER : 0.177
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.006
SR-ARE : 0.055
SR-ATAD5 : 0.043
SR-HSE : 0.036
SR-MMP : 0.018
SR-p53 : 0.056
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 : 10.971
t1/2 : 0.665
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