Canonical Smiles : Cc(=O)C1=C(C(=C(C=C1)O)O)O
Inchi Key : Xiroxsoooazhll-Uhfffaoysa-N
IUPAC : 1-(2,3,4-Trihydroxyphenyl)Ethanone
Pubchem ID : 10706
Smiles : CC(=O)c1ccc(O)c(O)c1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.04
Volume : 162.983
Density : 1.031
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 77.76
logS : -1.02
logP: 1.099
logD7.4 : 0.56
ABSORPTION
Caco-2 Permeability : -4.986
MDCK Permeability : 0.0000108426
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.009
F20% : 0.508
F30% : 0.492
DISTRIBUTION
PPB : 0.893583
VD : 0.547
BBB Penetration : 0.063
Fu : 0.119559
METABOLISM
CYP 1A2 inhibitor : 0.282
CYP 1A2 substrate : 0.337
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.2
CYP 2C9 substrate : 0.475
CYP 2D6 inhibitor : 0.099
CYP 2D6 substrate : 0.297
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.149
|
|
MEDICINAL CHEMISTRY
QED : 0.432
SAscore : 2.118
Fsp : 0.125
MCE-18 : 8
NPscore : 0.864
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.112
DILI : 0.394
AMES Toxicity : 0.437
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.029
Skin Sensitization : 0.915
Carcinogencity : 0.36
Eye Corrosion : 0.647
Eye Irritation : 0.948
Respiratory Toxicity : 0.733
Bioconcentration Factor : 0.59
IGC50 : 3.345
LC50FM : 3.634
LC50DM : 4.596
NR-AR : 0.005
NR-AR-LBD: 0.033
NR-AhR : 0.885
NR-Aromatase : 0.007
NR-ER : 0.199
NR-ER-LBD : 0.499
NR-PPAR-gamma : 0.801
SR-ARE : 0.588
SR-ATAD5 : 0.325
SR-HSE : 0.863
SR-MMP : 0.502
SR-p53 : 0.435
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.755
t1/2 : 0.919
|