TCMPGID48121
BASIC INFORMATION
Ingredient name:
cyclo-(l-arginine-l-proline) inhibitor
Source database:
TCM_Suite
Canonical SMILES:
O=C1NC(CCCN=C(N)N)C(=O)N2C1CCC2
Isomeric SMILES:
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N
InChI:
NA
InChIKey:
ZRJHYOXNWCMGMW-YUMQZZPRSA-N
IUPAC name:
2-[3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
Molecular formula:
Molecular weight:
253.3
Physicochemical property:
LogS = -0.554, LogD = -1.522, LogP = -1.244
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:
0.322
SAscore:
3.27
Fsp3:
0.727
MCE-18:
30.316
NPscore:
1.268
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.831
MDCK Permeability:
0.0003470064548309
Pgp-inhibitor:
0.149
Pgp-substrate:
0.997
F20%:
0.014
F30%:
0.429
HIA:
0.014
Distribution
PPB:
7.227579593658447%
BBB Penetration:
0.109
VD:
0.838
Fu:
81.98406982421875%
Metabolism
CYP1A2 inhibitor:
0.008
CYP1A2 substrate:
0.064
CYP2C19 inhibitor:
0.02
CYP2C19 substrate:
0.05
CYP2C9 inhibitor:
0.015
CYP2C9 substrate:
0.03
CYP2D6 inhibitor:
0.014
CYP2D6 substrate:
0.234
CYP3A4 inhibitor:
0.005
CYP3A4 substrate:
0.05
Excretion
CL:
4.914
T1/2:
0.303
Toxicity
hERG Blockers:
0.233
H-HT:
0.271
DILI:
0.191
AMES Toxicity:
0.014
Rat Oral Acute Toxicity:
0.175
FDAMDD:
0.486
Skin Sensitization:
0.375
Carcinogencity:
0.165
Eye Corrosion:
0.003
Eye Irritation:
0.01
Respiratory Toxicity:
0.553
Environmental Toxicity
Bioconcentration Factors:
-0.102
IGC50:
2.108
LC50FM:
2.352
LC50DM:
3.214
Tox21 Pathway
NR-AR:
0.015
NR-AR-LBD:
0.001
NR-AhR:
0.008
NR-Aromatase:
0.004
NR-ER:
0.232
NR-ER-LBD:
0.02
NR-PPAR-gamma:
0.005
SR-ARE:
0.22
SR-ATAD5:
0.004
SR-HSE:
0.006
SR-MMP:
0.043
SR-p53:
0.005
Toxicophore Rules
Acute Toxicity Rule:
0 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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