| PUBCHEM ID |
76970913
|
| UNII |
AQ36775D27
|
| Preferred Term |
ACTAPLANIN B1
|
| CAS |
88357-82-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H](C1)N)O)O[C@H]1O[C@H]([C@@H](C(N[C@@H](C(OC)=O)c1c(-c(cc([C@@H]2NC([C@H](c(cc3Oc4ccc(C[C@@H](C(N[C@H]5c6cc(Oc(cc([C@H]7N)cc8)c8O)c(C)c(O[C@@H]([C@H]([C@H]8O)O)O[C@H](CO)[C@H]8O)c6)=O)NC7=O)cc4)c4)NC5=O)=O)cc5)c5O)c(O[C@@H]([C@H]([C@H]5O
|
| Total Surface Area |
1307,9
|
| Relative PSA |
0,43304
|
| TPSA |
737,07
|
| cLogS |
-11,19
|
| MW |
1954,26
|
| cLogP |
-6,9198
|
| H-Acceptors |
47
|
| H-Donors |
26
|
| Ro5 violations |
3
|
| Druglikeness |
-0,69529
|
| DrugScore |
6,01010749499352E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2568
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,3235
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5126
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4949
|
| Carcinogenicity (Three-class) |
Non-required
|
