| PUBCHEM ID |
57327016
|
| UNII |
2CN60TN6ZS
|
| Preferred Term |
LURBINECTEDIN
|
| CAS |
497871-47-3
|
| INCHIKEY |
YDDMIZRDDREKEP-HWTBNCOESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(Oc1c([C@@H]([C@H]([C@H](c2c3O)N(C)[C@@H]4Cc2cc(C)c3OC)N([C@@H]2COC3=O)[C@@H]4O)SC[C@@]33NCCc4c3[nH]c(cc3)c4cc3OC)c2c2OCOc2c1C)=O
|
| Total Surface Area |
535,23
|
| Relative PSA |
0,30327
|
| TPSA |
189,58
|
| cLogS |
-5,909
|
| MW |
784,884
|
| cLogP |
4,9661
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
5,968
|
| DrugScore |
5,40201656473306E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4342
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,372
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5041
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5814
|
| Carcinogenicity (Three-class) |
Non-required
|
