Canonical Smiles : C1=Cc(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
Inchi Key : Xnwpxdgrbwjies-Uhfffaoysa-N
IUPAC : (3,4-Dihydroxyphenyl)-(2,4,6-Trihydroxyphenyl)Methanone
Pubchem ID : 68213
Smiles : O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.05
Volume : 250.577
Density : 1.046
nHA : 6
nHD : 5
nRot : 2
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 0
TPSA : 118.22
logS : -3.111
logP: 1.875
logD7.4 : 1.7
ABSORPTION
Caco-2 Permeability : -5.463
MDCK Permeability : 0.00000662785
Pgp-inhibitor : 0.005
Pgp-substrate : 0.006
HIA : 0.036
F20% : 0.982
F30% : 0.999
DISTRIBUTION
PPB : 0.965425
VD : 0.495
BBB Penetration : 0.021
Fu : 0.0342957
METABOLISM
CYP 1A2 inhibitor : 0.846
CYP 1A2 substrate : 0.104
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.559
CYP 2C9 substrate : 0.641
CYP 2D6 inhibitor : 0.225
CYP 2D6 substrate : 0.2
CYP 3A4 inhibitor : 0.684
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.413
SAscore : 2.301
Fsp : 0
MCE-18 : 14
NPscore : 0.925
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.101
DILI : 0.959
AMES Toxicity : 0.778
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.142
Skin Sensitization : 0.942
Carcinogencity : 0.105
Eye Corrosion : 0.007
Eye Irritation : 0.954
Respiratory Toxicity : 0.064
Bioconcentration Factor : 1.02
IGC50 : 4.305
LC50FM : 4.926
LC50DM : 5.582
NR-AR : 0.274
NR-AR-LBD: 0.383
NR-AhR : 0.963
NR-Aromatase : 0.678
NR-ER : 0.964
NR-ER-LBD : 0.998
NR-PPAR-gamma : 0.269
SR-ARE : 0.807
SR-ATAD5 : 0.168
SR-HSE : 0.872
SR-MMP : 0.979
SR-p53 : 0.575
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.858
t1/2 : 0.909
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