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Plant Name |
Plant List having: 1-(2-Furyl)propane-1,2-dione | 1 | Tamarindus indica |
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Details of : 1-(2-Furyl)propane-1,2-dione
Canonical Smiles : CC(=O)C(=O)C1=CC=CO1
Inchi Key : JXZJRYDTSDCGLO-UHFFFAOYSA-N
IUPAC : 1-(furan-2-yl)propane-1,2-dione
Pubchem ID : 74038
Smiles : CC(=O)C(=O)C1=CC=CO1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.03
Volume : 136.897
Density : 1.008
nHA : 3
nHD : 0
nRot : 2
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 47.28
logS : -1.194
logP: 0.634
logD7.4 : 0.99
ABSORPTION
Caco-2 Permeability : -4.388
MDCK Permeability : 0.0000228269
Pgp-inhibitor : 0.038
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.004
F30% : 0.008
DISTRIBUTION
PPB : 0.853515
VD : 0.76
BBB Penetration : 0.141
Fu : 0.232413
METABOLISM
CYP 1A2 inhibitor : 0.928
CYP 1A2 substrate : 0.556
CYP 2C19 inhibitor : 0.314
CYP 2C19 substrate : 0.112
CYP 2C9 inhibitor : 0.111
CYP 2C9 substrate : 0.215
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.205
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 2.303
Fsp : 0.143
MCE-18 : 6
NPscore : -0.633
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.092
H-HT : 0.116
DILI : 0.295
AMES Toxicity : 0.526
Rat Oral Acute Toxicity : 0.901
FDAMDD : 0.027
Skin Sensitization : 0.194
Carcinogencity : 0.849
Eye Corrosion : 0.919
Eye Irritation : 0.994
Respiratory Toxicity : 0.908
Bioconcentration Factor : 0.58
IGC50 : 3.5
LC50FM : 3.558
LC50DM : 3.698
NR-AR : 0.024
NR-AR-LBD: 0.004
NR-AhR : 0.034
NR-Aromatase : 0.009
NR-ER : 0.143
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.318
SR-ATAD5 : 0.02
SR-HSE : 0.007
SR-MMP : 0.008
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 6.235
t1/2 : 0.737
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