TCMPGID43133
BASIC INFORMATION
Ingredient name:
2,5-cyclohexadien-1-one, 4-[[4-(acetyloxy)phenyl]imino]-2,6-dichloro-
Source database:
TCM_Suite
Canonical SMILES:
CC(=O)Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(=C1)Cl
Isomeric SMILES:
CC(=O)OC1=CC=C(C=C1)N=C2C=C(C(=O)C(=C2)Cl)Cl
InChI:
NA
InChIKey:
TTWHMYKNQLOAIV-UHFFFAOYSA-N
IUPAC name:
[4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl] acetate
Molecular formula:
Molecular weight:
310.1
Physicochemical property:
LogS = -4.4, LogD = 2.733, LogP = 2.759
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:
0.477
SAscore:
2.651
Fsp3:
0.071
MCE-18:
26.0
NPscore:
-0.184
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
2 alert(s)
ALARM NMR Rule:
5 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.661
MDCK Permeability:
2.471287916705478e-05
Pgp-inhibitor:
0.001
Pgp-substrate:
0.002
F20%:
0.002
F30%:
0.0
HIA:
0.004
Distribution
PPB:
94.1631088256836%
BBB Penetration:
0.162
VD:
0.993
Fu:
7.924129009246826%
Metabolism
CYP1A2 inhibitor:
0.926
CYP1A2 substrate:
0.776
CYP2C19 inhibitor:
0.458
CYP2C19 substrate:
0.415
CYP2C9 inhibitor:
0.543
CYP2C9 substrate:
0.337
CYP2D6 inhibitor:
0.222
CYP2D6 substrate:
0.204
CYP3A4 inhibitor:
0.054
CYP3A4 substrate:
0.203
Excretion
CL:
1.02
T1/2:
0.413
Toxicity
hERG Blockers:
0.014
H-HT:
0.151
DILI:
0.498
AMES Toxicity:
0.982
Rat Oral Acute Toxicity:
0.966
FDAMDD:
0.592
Skin Sensitization:
0.965
Carcinogencity:
0.958
Eye Corrosion:
0.581
Eye Irritation:
0.958
Respiratory Toxicity:
0.983
Environmental Toxicity
Bioconcentration Factors:
0.466
IGC50:
4.94
LC50FM:
5.671
LC50DM:
5.458
Tox21 Pathway
NR-AR:
0.078
NR-AR-LBD:
0.809
NR-AhR:
0.94
NR-Aromatase:
0.898
NR-ER:
0.758
NR-ER-LBD:
0.738
NR-PPAR-gamma:
0.857
SR-ARE:
0.975
SR-ATAD5:
0.907
SR-HSE:
0.912
SR-MMP:
0.977
SR-p53:
0.966
Toxicophore Rules
Acute Toxicity Rule:
2 alert(s)
Genotoxic Carcinogenicity Rule:
1 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
3 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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