| PUBCHEM ID |
76956971
|
| UNII |
74409G2JRG
|
| Preferred Term |
ERYTHROPHLAMINE HYDROCHLORIDE
|
| CAS |
23451-24-3
|
| INCHIKEY |
FHKOZNDVZOCZAU-VGODYPLKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H]([C@@H](C/C1)[C@](C)(CC[C@H]2O)[C@H](C3)[C@]2(C)C(OC)=O)C3=O)/C1=C/C(OCCN(C)C)=O
|
| Total Surface Area |
340,81
|
| Relative PSA |
0,22232
|
| TPSA |
93,14
|
| cLogS |
-2,764
|
| MW |
449,586
|
| cLogP |
2,1857
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
0,67403
|
| DrugScore |
0,632944852223218
|
| 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 |
1,0147
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,9578
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6845
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8083
|
| Carcinogenicity (Three-class) |
Non-required
|
