| PUBCHEM ID |
85470858
|
| UNII |
E58TBP78IH
|
| Preferred Term |
CROTAMINE
|
| CAS |
58740-15-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(C)C(C(NC(CSSCC(C(NC(CCCCN)C(NC(CCCCN)C(NCC(NC(CO)C(NCC(O)=O)=O)=O)=O)=O)=O)NC(C(CSSCC(C(NC(Cc1cnc[nH]1)C(NC(CCCCN)C(NC(CCCCN)C(NCC(NCC(NC(Cc1cnc[nH]1)C(NC(CSSCC(C(NC(CCCNC(N)=N)C(NC(Cc1c[nH]c2c1cccc2)C(NC(CCCNC(N)=N)C(NC(Cc1c[nH]c2c1cccc2)C(NC1CCCCN)=
|
| Total Surface Area |
3683,4
|
| Relative PSA |
0,4354
|
| TPSA |
2090
|
| cLogS |
-16,491
|
| MW |
4883,8
|
| cLogP |
-37,343
|
| H-Acceptors |
118
|
| H-Donors |
67
|
| Ro5 violations |
3
|
| Druglikeness |
1,5578
|
| DrugScore |
0,228257014180039
|
| 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 |
-0,2952
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3725
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5001
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9776
|
| Carcinogenicity (Three-class) |
Non-required
|
