TCMPGID46030
BASIC INFORMATION
Ingredient name:
9-ribosylzeatin
Source database:
ETCM2.0
Canonical SMILES:
CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO
Isomeric SMILES:
CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO
InChI:
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey:
GOSWTRUMMSCNCW-SDBHATRESA-N
IUPAC name:
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolane-3,4-diol
Molecular formula:
Molecular weight:
351.15
Physicochemical property:
LogS = -2.028, LogD = 0.103, LogP = -0.043
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.404
SAscore:
3.956
Fsp3:
0.533
MCE-18:
60.261
NPscore:
1.339
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:
-5.604
MDCK Permeability:
3.78e-06
Pgp-inhibitor:
0.0
Pgp-substrate:
0.907
F20%:
0.969
F30%:
0.952
HIA:
0.999
Distribution
PPB:
55.44%
BBB Penetration:
0.344
VD:
0.848
Fu:
66.48%
Metabolism
CYP1A2 inhibitor:
0.017
CYP1A2 substrate:
0.055
CYP2C19 inhibitor:
0.015
CYP2C19 substrate:
0.056
CYP2C9 inhibitor:
0.002
CYP2C9 substrate:
0.126
CYP2D6 inhibitor:
0.004
CYP2D6 substrate:
0.084
CYP3A4 inhibitor:
0.02
CYP3A4 substrate:
0.046
Excretion
CL:
7.21
T1/2:
0.865
Toxicity
hERG Blockers:
0.019
H-HT:
0.42
DILI:
0.979
AMES Toxicity:
0.277
Rat Oral Acute Toxicity:
0.134
FDAMDD:
0.028
Skin Sensitization:
0.071
Carcinogencity:
0.287
Eye Corrosion:
0.003
Eye Irritation:
0.032
Respiratory Toxicity:
0.546
Environmental Toxicity
Bioconcentration Factors:
0.292
IGC50:
1.309
LC50FM:
2.53
LC50DM:
2.345
Tox21 Pathway
NR-AR:
0.011
NR-AR-LBD:
0.003
NR-AhR:
0.597
NR-Aromatase:
0.919
NR-ER:
0.13
NR-ER-LBD:
0.192
NR-PPAR-gamma:
0.086
SR-ARE:
0.641
SR-ATAD5:
0.023
SR-HSE:
0.152
SR-MMP:
0.226
SR-p53:
0.917
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
2 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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