Canonical Smiles : Coc1=Cc=C(C=C1)C2=Cc(=O)C3=C(C(=C(C=C3O2)Oc)Oc)O
Inchi Key : Qcdyoizvelgolz-Uhfffaoysa-N
IUPAC : 5-Hydroxy-6,7-Dimethoxy-2-(4-Methoxyphenyl)Chromen-4-One
Pubchem ID : 161271
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.09
Volume : 325.865
Density : 1.007
nHA : 6
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 78.13
logS : -4.306
logP: 3.532
logD7.4 : 2.765
ABSORPTION
Caco-2 Permeability : -4.666
MDCK Permeability : 0.0000273531
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.005
F30% : 0.069
DISTRIBUTION
PPB : 0.863815
VD : 0.772
BBB Penetration : 0.044
Fu : 0.139102
METABOLISM
CYP 1A2 inhibitor : 0.843
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.799
CYP 2C19 substrate : 0.405
CYP 2C9 inhibitor : 0.843
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.516
CYP 3A4 substrate : 0.449
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MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.176
Fsp : 0.167
MCE-18 : 18
NPscore : 0.989
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.155
H-HT : 0.139
DILI : 0.886
AMES Toxicity : 0.595
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.128
Skin Sensitization : 0.645
Carcinogencity : 0.105
Eye Corrosion : 0.003
Eye Irritation : 0.31
Respiratory Toxicity : 0.463
Bioconcentration Factor : 2.132
IGC50 : 4.309
LC50FM : 5.517
LC50DM : 6.721
NR-AR : 0.019
NR-AR-LBD: 0.053
NR-AhR : 0.938
NR-Aromatase : 0.842
NR-ER : 0.562
NR-ER-LBD : 0.582
NR-PPAR-gamma : 0.938
SR-ARE : 0.892
SR-ATAD5 : 0.899
SR-HSE : 0.514
SR-MMP : 0.832
SR-p53 : 0.951
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.529
t1/2 : 0.351
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