TCMPGID47911
BASIC INFORMATION
Ingredient name:
citral
Source database:
HIT2.0
Canonical SMILES:
O=CC=C(CCC=C(C)C)C
Isomeric SMILES:
CC(=CCCC(=CC=O)C)C
InChI:
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChIKey:
WTEVQBCEXWBHNA-JXMROGBWSA-N
IUPAC name:
(2E)-3,7-dimethylocta-2,6-dienal
Molecular formula:
Molecular weight:
152.23
Physicochemical property:
LogS = -2.382, LogD = 1.761, LogP = 2.792
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
TM-MC ID:
NA
HIT ID:
TCM-ID ID:
5612
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.344
SAscore:
2.876
Fsp3:
0.5
MCE-18:
0.0
NPscore:
2.645
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.311
MDCK Permeability:
2.75e-05
Pgp-inhibitor:
0.004
Pgp-substrate:
0.008
F20%:
0.051
F30%:
0.009
HIA:
0.012
Distribution
PPB:
85.90%
BBB Penetration:
0.976
VD:
2.515
Fu:
16.40%
Metabolism
CYP1A2 inhibitor:
0.676
CYP1A2 substrate:
0.668
CYP2C19 inhibitor:
0.378
CYP2C19 substrate:
0.886
CYP2C9 inhibitor:
0.122
CYP2C9 substrate:
0.895
CYP2D6 inhibitor:
0.094
CYP2D6 substrate:
0.684
CYP3A4 inhibitor:
0.021
CYP3A4 substrate:
0.246
Excretion
CL:
3.461
T1/2:
0.775
Toxicity
hERG Blockers:
0.016
H-HT:
0.645
DILI:
0.045
AMES Toxicity:
0.114
Rat Oral Acute Toxicity:
0.034
FDAMDD:
0.047
Skin Sensitization:
0.95
Carcinogencity:
0.76
Eye Corrosion:
0.96
Eye Irritation:
0.978
Respiratory Toxicity:
0.921
Environmental Toxicity
Bioconcentration Factors:
1.429
IGC50:
3.486
LC50FM:
5.06
LC50DM:
5.485
Tox21 Pathway
NR-AR:
0.008
NR-AR-LBD:
0.003
NR-AhR:
0.013
NR-Aromatase:
0.004
NR-ER:
0.08
NR-ER-LBD:
0.01
NR-PPAR-gamma:
0.003
SR-ARE:
0.045
SR-ATAD5:
0.006
SR-HSE:
0.077
SR-MMP:
0.016
SR-p53:
0.008
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
1 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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