| PUBCHEM ID |
91668153
|
| UNII |
1HNW9806AY
|
| Preferred Term |
HISTATIN 3
|
| CAS |
112844-49-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CC(C(NC(Cc(cc1)ccc1O)C(NC(CC(O)=O)C(NC(CC(N)=O)C(O)=O)=O)=O)=O)NC(C(Cc(cc1)ccc1O)NC(C(CC(N)=O)NC(C(CO)NC(C(CCCNC(N)=N)NC(C(Cc(cc1)ccc1O)NC(CNC(C(CCCNC(N)=N)NC(C(Cc1c[nH]cn1)NC(C(CO)NC(C(Cc1c[nH]cn1)NC(C(Cc1c[nH]cn1)NC(C(CCCCN)NC(C(CCC(O)=O)NC(C(Cc1c[
|
| Total Surface Area |
3091,4
|
| Relative PSA |
0,46347
|
| TPSA |
1857,6
|
| cLogS |
-7,296
|
| MW |
4062,41
|
| cLogP |
-33,393
|
| H-Acceptors |
112
|
| H-Donors |
68
|
| Ro5 violations |
3
|
| Druglikeness |
-10,682
|
| DrugScore |
0,136434979294018
|
| 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 |
-0,4681
|
| 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 |
High FHMT
|
| Fish Toxicity II |
1,6002
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3958
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7603
|
| Carcinogenicity (Three-class) |
Non-required
|
