| PUBCHEM ID |
72941585
|
| UNII |
5NL2U9S7K1
|
| Preferred Term |
METHOTREXATE 1-METHYL ESTER
|
| CAS |
66147-29-3
|
| INCHIKEY |
JYFDQHNTJJOKAS-AWEZNQCLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(Cc1nc2c(N)nc(N)nc2nc1)c(cc1)ccc1C(N[C@@H](CCC(O)=O)C(OC)=O)=O
|
| Total Surface Area |
349,36
|
| Relative PSA |
0,43408
|
| TPSA |
199,54
|
| cLogS |
-3,895
|
| MW |
468,473
|
| cLogP |
-0,8006
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
2,0441
|
| DrugScore |
0,393981659817934
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1312
|
| P-glycoprotein Substrate |
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 |
Low FHMT
|
| Fish Toxicity II |
1,6774
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3996
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,959
|
| Carcinogenicity (Three-class) |
Non-required
|
