| PUBCHEM ID |
2578
|
| UNII |
U68WG3173Y
|
| Preferred Term |
CARMUSTINE
|
| CAS |
154-93-8
|
| INCHIKEY |
DLGOEMSEDOSKAD-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(NCCCl)N(CCCl)N=O
|
| Total Surface Area |
156,69
|
| Relative PSA |
0,33569
|
| TPSA |
61,77
|
| cLogS |
-1,665
|
| MW |
214,051
|
| cLogP |
0,9193
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
2,763
|
| DrugScore |
0,120644736618947
|
| 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 |
0,9775
|
| 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 |
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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4731
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,9975
|
| Carcinogenicity (Three-class) |
Danger
|
