TCMPGID48724
BASIC INFORMATION
Ingredient name:
duroquinone
Source database:
TCM_Suite
Canonical SMILES:
CC1=C(C)C(=O)C(=C(C1=O)C)C
Isomeric SMILES:
CC1=C(C(=O)C(=C(C1=O)C)C)C
InChI:
NA
InChIKey:
WAMKWBHYPYBEJY-UHFFFAOYSA-N
IUPAC name:
2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
Molecular formula:
Molecular weight:
164.2
Physicochemical property:
LogS = -1.983, LogD = 2.023, LogP = 2.213
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:
NA
MEDICINAL CHEMISTRY
QED:
0.512
SAscore:
2.251
Fsp3:
0.4
MCE-18:
9.0
NPscore:
0.423
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
1 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.51
MDCK Permeability:
2.2045085643185303e-05
Pgp-inhibitor:
0.347
Pgp-substrate:
0.001
F20%:
0.003
F30%:
0.02
HIA:
0.002
Distribution
PPB:
82.6822280883789%
BBB Penetration:
0.013
VD:
1.717
Fu:
12.500781059265137%
Metabolism
CYP1A2 inhibitor:
0.969
CYP1A2 substrate:
0.941
CYP2C19 inhibitor:
0.828
CYP2C19 substrate:
0.789
CYP2C9 inhibitor:
0.516
CYP2C9 substrate:
0.29
CYP2D6 inhibitor:
0.956
CYP2D6 substrate:
0.049
CYP3A4 inhibitor:
0.043
CYP3A4 substrate:
0.302
Excretion
CL:
6.122
T1/2:
0.209
Toxicity
hERG Blockers:
0.01
H-HT:
0.024
DILI:
0.113
AMES Toxicity:
0.079
Rat Oral Acute Toxicity:
0.94
FDAMDD:
0.684
Skin Sensitization:
0.788
Carcinogencity:
0.039
Eye Corrosion:
0.881
Eye Irritation:
0.99
Respiratory Toxicity:
0.839
Environmental Toxicity
Bioconcentration Factors:
0.646
IGC50:
3.428
LC50FM:
4.686
LC50DM:
4.735
Tox21 Pathway
NR-AR:
0.035
NR-AR-LBD:
0.022
NR-AhR:
0.973
NR-Aromatase:
0.265
NR-ER:
0.078
NR-ER-LBD:
0.01
NR-PPAR-gamma:
0.003
SR-ARE:
0.872
SR-ATAD5:
0.006
SR-HSE:
0.076
SR-MMP:
0.434
SR-p53:
0.835
Toxicophore Rules
Acute Toxicity Rule:
3 alert(s)
Genotoxic Carcinogenicity Rule:
2 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
5 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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