| PUBCHEM ID |
91618058
|
| UNII |
5Q925963VO
|
| Preferred Term |
RAUNESCINE MONOACETATE
|
| CAS |
707532-96-5
|
| INCHIKEY |
IUIVUEFITUOWNB-BKUYHZRHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(O[C@@H]([C@@H](C[C@H]1[C@@H]2C[C@H](c3c(CC4)c(cccc5)c5[nH]3)N4C1)OC(c(cc1OC)cc(OC)c1OC)=O)[C@H]2C(OC)=O)=O
|
| Total Surface Area |
445,34
|
| Relative PSA |
0,26196
|
| TPSA |
125,62
|
| cLogS |
-4,71
|
| MW |
606,67
|
| cLogP |
3,7021
|
| H-Acceptors |
11
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
2,342
|
| DrugScore |
0,408438284412504
|
| 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 |
1,2231
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
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 |
1,1308
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4231
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,9556
|
| Carcinogenicity (Three-class) |
Non-required
|
