| PUBCHEM ID |
76962637
|
| UNII |
32WF1U74I4
|
| Preferred Term |
2-((4-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)METHYLAMINO)BENZOYL)METHYLAMINO)BENZOYL)AMINO)PENTANEDIOIC ACID, (2S)-
|
| CAS |
|
| INCHIKEY |
HTBPLFOCHFUAFG-FQEVSTJZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(Cc1nc2c(N)nc(N)nc2nc1)c(cc1)ccc1C(N(C)c(cc1)ccc1C(N[C@@H](CCC(O)=O)C(O)=O)=O)=O
|
| Total Surface Area |
433,52
|
| Relative PSA |
0,39523
|
| TPSA |
230,85
|
| cLogS |
-5,255
|
| MW |
587,595
|
| cLogP |
0,1684
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-6,9609
|
| DrugScore |
0,135242446647909
|
| 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 |
-0,3663
|
| 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 |
1,7526
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3155
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,3535
|
| Carcinogenicity (Three-class) |
Non-required
|
