Canonical Smiles : Coc1=C(C=C(C=C1)C2=Cc(=O)C3=Cc(=C(C=C3O2)O)Oc)O
Inchi Key : Vebyyfumpfkkjb-Uhfffaoysa-N
IUPAC : 7-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6-Methoxychromen-4-One
Pubchem ID : 44257585
Smiles : COc1ccc(-c2cc(=O)c3cc(OC)c(O)cc3o2)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 89.13
logS : -3.93
logP: 3.11
logD7.4 : 2.668
ABSORPTION
Caco-2 Permeability : -4.818
MDCK Permeability : 0.0000169353
Pgp-inhibitor : 0.03
Pgp-substrate : 0.835
HIA : 0.024
F20% : 0.035
F30% : 0.978
DISTRIBUTION
PPB : 0.930487
VD : 0.615
BBB Penetration : 0.016
Fu : 0.0957255
METABOLISM
CYP 1A2 inhibitor : 0.944
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.608
CYP 2C19 substrate : 0.076
CYP 2C9 inhibitor : 0.611
CYP 2C9 substrate : 0.865
CYP 2D6 inhibitor : 0.454
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.765
CYP 3A4 substrate : 0.325
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MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.233
Fsp : 0.118
MCE-18 : 18
NPscore : 0.844
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 : 0.033
H-HT : 0.133
DILI : 0.924
AMES Toxicity : 0.489
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.846
Skin Sensitization : 0.831
Carcinogencity : 0.1
Eye Corrosion : 0.004
Eye Irritation : 0.907
Respiratory Toxicity : 0.635
Bioconcentration Factor : 1.391
IGC50 : 4.708
LC50FM : 5.227
LC50DM : 6.19
NR-AR : 0.411
NR-AR-LBD: 0.142
NR-AhR : 0.96
NR-Aromatase : 0.872
NR-ER : 0.814
NR-ER-LBD : 0.928
NR-PPAR-gamma : 0.507
SR-ARE : 0.896
SR-ATAD5 : 0.893
SR-HSE : 0.833
SR-MMP : 0.959
SR-p53 : 0.907
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.967
t1/2 : 0.75
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