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Plant Name |
Plant List having: (1E)-1-Propene-1,2,3-tricarboxylic acid | 1 | Phoenix sylvestris |
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Details of : (1E)-1-Propene-1,2,3-tricarboxylic acid
Canonical Smiles : C(C(=CC(=O)O)C(=O)O)C(=O)O
Inchi Key : GTZCVFVGUGFEME-HNQUOIGGSA-N
IUPAC : (E)-prop-1-ene-1,2,3-tricarboxylic acid
Pubchem ID : 444212
Smiles : O=C(O)C=C(CC(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.02
Volume : 154.528
Density : 1.126
nHA : 6
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 4
Flexibility : 1
Stereo Centers : 0
TPSA : 111.9
logS : -0.291
logP: -0.296
logD7.4 : 2.563
ABSORPTION
Caco-2 Permeability : -6.025
MDCK Permeability : 0.000141336
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.913
F20% : 0.287
F30% : 0.908
DISTRIBUTION
PPB : 0.294323
VD : 0.397
BBB Penetration : 0.037
Fu : 0.414039
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.021
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.03
CYP 2C9 inhibitor : 0.21
CYP 2C9 substrate : 0.188
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.076
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 2.613
Fsp : 0.167
MCE-18 : 0
NPscore : 1.564
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.342
DILI : 0.782
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.004
Skin Sensitization : 0.93
Carcinogencity : 0.019
Eye Corrosion : 0.996
Eye Irritation : 0.989
Respiratory Toxicity : 0.168
Bioconcentration Factor : -0.059
IGC50 : 2.348
LC50FM : 3.638
LC50DM : 2.972
NR-AR : 0.096
NR-AR-LBD: 0.037
NR-AhR : 0.009
NR-Aromatase : 0.005
NR-ER : 0.162
NR-ER-LBD : 0.146
NR-PPAR-gamma : 0.043
SR-ARE : 0.163
SR-ATAD5 : 0.004
SR-HSE : 0.076
SR-MMP : 0.026
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.675
t1/2 : 0.941
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