TCMPGID51865
BASIC INFORMATION
Ingredient name:
palmitoylcarnitine
Source database:
TCM_Suite
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC(CN+(C)(C)C)CC(=O)O-
Isomeric SMILES:
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChI:
NA
InChIKey:
XOMRRQXKHMYMOC-UHFFFAOYSA-N
IUPAC name:
3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
Molecular formula:
Molecular weight:
399.6
Physicochemical property:
LogS = 0.145, LogD = 2.242, LogP = 2.052
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:
0.185
SAscore:
3.229
Fsp3:
0.913
MCE-18:
6.0
NPscore:
0.449
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.264
MDCK Permeability:
5.28804594068788e-05
Pgp-inhibitor:
0.414
Pgp-substrate:
0.979
F20%:
0.999
F30%:
0.999
HIA:
0.931
Distribution
PPB:
77.68045806884766%
BBB Penetration:
0.063
VD:
0.735
Fu:
16.948387145996094%
Metabolism
CYP1A2 inhibitor:
0.027
CYP1A2 substrate:
0.811
CYP2C19 inhibitor:
0.035
CYP2C19 substrate:
0.143
CYP2C9 inhibitor:
0.03
CYP2C9 substrate:
0.967
CYP2D6 inhibitor:
0.01
CYP2D6 substrate:
0.293
CYP3A4 inhibitor:
0.16
CYP3A4 substrate:
0.028
Excretion
CL:
3.707
T1/2:
0.872
Toxicity
hERG Blockers:
0.071
H-HT:
0.119
DILI:
0.012
AMES Toxicity:
0.006
Rat Oral Acute Toxicity:
0.175
FDAMDD:
0.601
Skin Sensitization:
0.261
Carcinogencity:
0.116
Eye Corrosion:
0.051
Eye Irritation:
0.074
Respiratory Toxicity:
0.654
Environmental Toxicity
Bioconcentration Factors:
0.534
IGC50:
5.035
LC50FM:
4.548
LC50DM:
4.413
Tox21 Pathway
NR-AR:
0.002
NR-AR-LBD:
0.001
NR-AhR:
0.01
NR-Aromatase:
0.053
NR-ER:
0.101
NR-ER-LBD:
0.005
NR-PPAR-gamma:
0.048
SR-ARE:
0.143
SR-ATAD5:
0.002
SR-HSE:
0.018
SR-MMP:
0.053
SR-p53:
0.003
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
1 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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