TCMPGID43037
BASIC INFORMATION
Ingredient name:
2,3-butanedione
Source database:
TM-MC
Canonical SMILES:
CC(=O)C(=O)C
Isomeric SMILES:
CC(=O)C(C)=O
InChI:
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKey:
QSJXEFYPDANLFS-UHFFFAOYSA-N
IUPAC name:
butane-2,3-dione
Molecular formula:
Molecular weight:
86.09
Physicochemical property:
LogS = 0.635, LogD = -0.07, LogP = -0.161
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.426
SAscore:
1.916
Fsp3:
0.5
MCE-18:
0.0
NPscore:
0.107
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
1 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.344
MDCK Permeability:
4.503939999267459e-05
Pgp-inhibitor:
0.002
Pgp-substrate:
0.001
F20%:
0.006
F30%:
0.06
HIA:
0.008
Distribution
PPB:
44.94605255126953%
BBB Penetration:
0.926
VD:
0.385
Fu:
62.26581954956055%
Metabolism
CYP1A2 inhibitor:
0.412
CYP1A2 substrate:
0.778
CYP2C19 inhibitor:
0.082
CYP2C19 substrate:
0.511
CYP2C9 inhibitor:
0.011
CYP2C9 substrate:
0.551
CYP2D6 inhibitor:
0.005
CYP2D6 substrate:
0.289
CYP3A4 inhibitor:
0.005
CYP3A4 substrate:
0.297
Excretion
CL:
6.003
T1/2:
0.817
Toxicity
hERG Blockers:
0.027
H-HT:
0.038
DILI:
0.127
AMES Toxicity:
0.476
Rat Oral Acute Toxicity:
0.066
FDAMDD:
0.069
Skin Sensitization:
0.871
Carcinogencity:
0.032
Eye Corrosion:
0.994
Eye Irritation:
0.989
Respiratory Toxicity:
0.653
Environmental Toxicity
Bioconcentration Factors:
0.488
IGC50:
2.798
LC50FM:
2.976
LC50DM:
3.005
Tox21 Pathway
NR-AR:
0.036
NR-AR-LBD:
0.003
NR-AhR:
0.007
NR-Aromatase:
0.007
NR-ER:
0.135
NR-ER-LBD:
0.007
NR-PPAR-gamma:
0.003
SR-ARE:
0.037
SR-ATAD5:
0.013
SR-HSE:
0.023
SR-MMP:
0.004
SR-p53:
0.004
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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