| PUBCHEM ID |
121488176
|
| UNII |
X344UX3125
|
| Preferred Term |
2'-CHLORO-2'-DEOXY-2'-METHYL-5'-URIDYLIC ACID, (2'R)-
|
| CAS |
1702843-35-3
|
| INCHIKEY |
RFEFFMDHVOVHKZ-VPCXQMTMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]1([C@@H](N(C=CC(N2)=O)C2=O)O[C@@H](COP(O)(O)=O)[C@@H]1O)Cl
|
| Total Surface Area |
222,43
|
| Relative PSA |
0,52785
|
| TPSA |
155,44
|
| cLogS |
0,081
|
| MW |
356,654
|
| cLogP |
-4,0921
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-19,861
|
| DrugScore |
5,96917610295629E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1174
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4327
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6652
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4192
|
| Carcinogenicity (Three-class) |
Non-required
|
