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Details of : 3,4-dihydroxyphenylAcetate
Canonical Smiles : C1=CC(=C(C=C1CC(=O)O)O)O
Inchi Key : CFFZDZCDUFSOFZ-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)acetic acid
Pubchem ID : 547
Smiles : O=C(O)Cc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.04
Volume : 162.983
Density : 1.031
nHA : 4
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 77.76
logS : 0.037
logP: 0.563
logD7.4 : 0.491
ABSORPTION
Caco-2 Permeability : -5.317
MDCK Permeability : 0.0000183564
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.041
F20% : 0.573
F30% : 0.045
DISTRIBUTION
PPB : 0.584599
VD : 0.337
BBB Penetration : 0.071
Fu : 0.336374
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.084
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.853
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.235
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.073
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MEDICINAL CHEMISTRY
QED : 0.569
SAscore : 1.838
Fsp : 0.125
MCE-18 : 7
NPscore : 0.715
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.2
DILI : 0.836
AMES Toxicity : 0.638
Rat Oral Acute Toxicity : 0.103
FDAMDD : 0.007
Skin Sensitization : 0.801
Carcinogencity : 0.17
Eye Corrosion : 0.903
Eye Irritation : 0.964
Respiratory Toxicity : 0.1
Bioconcentration Factor : 0.427
IGC50 : 2.899
LC50FM : 3.188
LC50DM : 4.1
NR-AR : 0.01
NR-AR-LBD: 0.074
NR-AhR : 0.513
NR-Aromatase : 0.008
NR-ER : 0.372
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.944
SR-ARE : 0.159
SR-ATAD5 : 0.009
SR-HSE : 0.094
SR-MMP : 0.123
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.407
t1/2 : 0.94
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