TCMPGID41753
BASIC INFORMATION
Ingredient name:
(e)-2-methyl-4-[(2-tritio-7h-purin-6-yl)amino]but-2-en-1-ol
Source database:
HERB2.0,TCMID,TCMIO,TCMSID,TCMSP,TCM_Suite
Canonical SMILES:
OCC(=CCNc1ncnc2c1nHcn2)C
Isomeric SMILES:
C(/C(=C/CNc1ncnc2nc[nH]c12)/C)O
InChI:
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i6T
InChIKey:
UZKQTCBAMSWPJD-FRYXPXEPSA-N
IUPAC name:
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Molecular formula:
Molecular weight:
219.11
Physicochemical property:
LogS = -2.716, LogD = 1.182, LogP = 0.5
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.659
SAscore:
3.009
Fsp3:
0.3
MCE-18:
10.0
NPscore:
0.42
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:
-4.853
MDCK Permeability:
3.870011823892128e-06
Pgp-inhibitor:
0.0
Pgp-substrate:
0.953
F20%:
0.733
F30%:
0.81
HIA:
0.019
Distribution
PPB:
51.485511779785156%
BBB Penetration:
0.28
VD:
0.935
Fu:
65.2178726196289%
Metabolism
CYP1A2 inhibitor:
0.078
CYP1A2 substrate:
0.187
CYP2C19 inhibitor:
0.037
CYP2C19 substrate:
0.06
CYP2C9 inhibitor:
0.011
CYP2C9 substrate:
0.311
CYP2D6 inhibitor:
0.022
CYP2D6 substrate:
0.099
CYP3A4 inhibitor:
0.107
CYP3A4 substrate:
0.202
Excretion
CL:
7.951
T1/2:
0.741
Toxicity
hERG Blockers:
0.01
H-HT:
0.213
DILI:
0.971
AMES Toxicity:
0.336
Rat Oral Acute Toxicity:
0.977
FDAMDD:
0.071
Skin Sensitization:
0.936
Carcinogencity:
0.039
Eye Corrosion:
0.027
Eye Irritation:
0.977
Respiratory Toxicity:
0.967
Environmental Toxicity
Bioconcentration Factors:
0.255
IGC50:
1.92
LC50FM:
3.916
LC50DM:
4.374
Tox21 Pathway
NR-AR:
0.003
NR-AR-LBD:
0.012
NR-AhR:
0.97
NR-Aromatase:
0.907
NR-ER:
0.084
NR-ER-LBD:
0.005
NR-PPAR-gamma:
0.186
SR-ARE:
0.787
SR-ATAD5:
0.449
SR-HSE:
0.13
SR-MMP:
0.394
SR-p53:
0.939
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:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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