TCMPGID52307
BASIC INFORMATION
Ingredient name:
propylparaben
Source database:
HIT2.0
Canonical SMILES:
C1=CC(=CC=C1C(=O)O)O
Isomeric SMILES:
Oc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChIKey:
QELSKZZBTMNZEB-UHFFFAOYSA-N
IUPAC name:
4-oxoniobenzoate
Molecular formula:
Molecular weight:
180.2
Physicochemical property:
LogS = -1.619, LogD = 1.331, LogP = 1.51
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
SymMap ID:
NA
NPASS ID:
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.61
SAscore:
1.381
Fsp3:
0.0
MCE-18:
6.0
NPscore:
0.377
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.27
MDCK Permeability:
8.49e-06
Pgp-inhibitor:
0.001
Pgp-substrate:
0.003
F20%:
0.01
F30%:
0.308
HIA:
0.01
Distribution
PPB:
38.35%
BBB Penetration:
0.314
VD:
0.291
Fu:
49.50%
Metabolism
CYP1A2 inhibitor:
0.034
CYP1A2 substrate:
0.072
CYP2C19 inhibitor:
0.04
CYP2C19 substrate:
0.047
CYP2C9 inhibitor:
0.033
CYP2C9 substrate:
0.178
CYP2D6 inhibitor:
0.009
CYP2D6 substrate:
0.118
CYP3A4 inhibitor:
0.038
CYP3A4 substrate:
0.062
Excretion
CL:
7.575
T1/2:
0.924
Toxicity
hERG Blockers:
0.048
H-HT:
0.449
DILI:
0.794
AMES Toxicity:
0.009
Rat Oral Acute Toxicity:
0.531
FDAMDD:
0.004
Skin Sensitization:
0.247
Carcinogencity:
0.05
Eye Corrosion:
0.173
Eye Irritation:
0.991
Respiratory Toxicity:
0.37
Environmental Toxicity
Bioconcentration Factors:
0.358
IGC50:
2.582
LC50FM:
2.904
LC50DM:
3.28
Tox21 Pathway
NR-AR:
0.012
NR-AR-LBD:
0.008
NR-AhR:
0.313
NR-Aromatase:
0.004
NR-ER:
0.247
NR-ER-LBD:
0.024
NR-PPAR-gamma:
0.004
SR-ARE:
0.036
SR-ATAD5:
0.047
SR-HSE:
0.086
SR-MMP:
0.073
SR-p53:
0.036
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
0 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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