Canonical Smiles : Coc1=Cc(=C(C=C1C2Coc3=C(C2=O)C=Cc(=C3)O)Oc)O
Inchi Key : Rlzqpevahmihrk-Uhfffaoysa-N
IUPAC : 7-Hydroxy-3-(4-Hydroxy-2,5-Dimethoxyphenyl)-2,3-Dihydrochromen-4-One
Pubchem ID : 102208345
Smiles : COc1cc(C2COc3cc(O)ccc3C2=O)c(OC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.09
Volume : 311.205
Density : 1.016
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 1
TPSA : 85.22
logS : -3.942
logP: 2.396
logD7.4 : 2.472
ABSORPTION
Caco-2 Permeability : -4.776
MDCK Permeability : 0.0000179381
Pgp-inhibitor : 0.006
Pgp-substrate : 0.223
HIA : 0.009
F20% : 0.006
F30% : 0.02
DISTRIBUTION
PPB : 0.978774
VD : 0.548
BBB Penetration : 0.046
Fu : 0.0315965
METABOLISM
CYP 1A2 inhibitor : 0.877
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.701
CYP 2C19 substrate : 0.479
CYP 2C9 inhibitor : 0.706
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.588
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.763
CYP 3A4 substrate : 0.624
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MEDICINAL CHEMISTRY
QED : 0.905
SAscore : 2.897
Fsp : 0.235
MCE-18 : 57.429
NPscore : 1.531
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 : 0.054
H-HT : 0.2
DILI : 0.56
AMES Toxicity : 0.212
Rat Oral Acute Toxicity : 0.362
FDAMDD : 0.662
Skin Sensitization : 0.482
Carcinogencity : 0.258
Eye Corrosion : 0.003
Eye Irritation : 0.336
Respiratory Toxicity : 0.238
Bioconcentration Factor : 1.272
IGC50 : 5.012
LC50FM : 6.364
LC50DM : 6.858
NR-AR : 0.55
NR-AR-LBD: 0.258
NR-AhR : 0.973
NR-Aromatase : 0.265
NR-ER : 0.767
NR-ER-LBD : 0.812
NR-PPAR-gamma : 0.169
SR-ARE : 0.846
SR-ATAD5 : 0.774
SR-HSE : 0.697
SR-MMP : 0.931
SR-p53 : 0.802
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.687
t1/2 : 0.756
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