Canonical Smiles : CC(=O)OC1=CC(=C(C=C1)OC(=O)C)C(=O)O
Inchi Key : ATWGXJGRRXIETI-UHFFFAOYSA-N
IUPAC : 2,5-diacetyloxybenzoic acid
Pubchem ID : 220285
Smiles : CC(=O)Oc1ccc(OC(C)=O)c(C(=O)O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.05
Volume : 227.178
Density : 1.048
nHA : 6
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 9
Flexibility : 0.556
Stereo Centers : 0
TPSA : 89.9
logS : -2.046
logP: 1.069
logD7.4 : 0.486
ABSORPTION
Caco-2 Permeability : -5.129
MDCK Permeability : 0.000049623
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.042
F20% : 0.763
F30% : 0.01
DISTRIBUTION
PPB : 0.632924
VD : 0.351
BBB Penetration : 0.398
Fu : 0.6242
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.04
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.132
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.095
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.107
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MEDICINAL CHEMISTRY
QED : 0.629
SAscore : 1.93
Fsp : 0.182
MCE-18 : 9
NPscore : 0.124
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.078
DILI : 0.322
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.44
FDAMDD : 0.036
Skin Sensitization : 0.815
Carcinogencity : 0.31
Eye Corrosion : 0.075
Eye Irritation : 0.965
Respiratory Toxicity : 0.113
Bioconcentration Factor : 0.053
IGC50 : 2.753
LC50FM : 4.383
LC50DM : 3.813
NR-AR : 0.023
NR-AR-LBD: 0.02
NR-AhR : 0.06
NR-Aromatase : 0.004
NR-ER : 0.155
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.006
SR-ARE : 0.018
SR-ATAD5 : 0.019
SR-HSE : 0.229
SR-MMP : 0.018
SR-p53 : 0.025
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.5
t1/2 : 0.929
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