| PUBCHEM ID |
91826963
|
| UNII |
0GSC2KM5HE
|
| Preferred Term |
4-AMINO-2-(2-(HYDROXYMETHYL)PYRROLIDIN-1-YL)-N-(PYRIMIDIN-2-YLMETHYL)PYRIMIDINE-5-CARBOXAMIDE, (S)-
|
| CAS |
|
| INCHIKEY |
FWOZJCZECWTIQX-JTQLQIEISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(nc(N1[C@@H](CO)CCC1)nc1)c1C(NCc1ncccn1)=O
|
| Total Surface Area |
250,24
|
| Relative PSA |
0,40082
|
| TPSA |
130,15
|
| cLogS |
-1,685
|
| MW |
329,363
|
| cLogP |
-0,7878
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
0,86333
|
| DrugScore |
0,78772649834725
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4836
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7557
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2878
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3796
|
| Carcinogenicity (Three-class) |
Non-required
|
