| PUBCHEM ID |
91668184
|
| UNII |
8E3HI6QQ9J
|
| Preferred Term |
LABETUZUMAB GOVITECAN
|
| CAS |
1469876-18-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C(C=C1N2Cc3c(CC)c4cc(O)ccc4nc13)=C(CO1)C2=O)(C1=O)OC(OCc(cc1)ccc1NC([C@H](CCCN)NC(COCC(NCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc(CNC([C@H]2CC[C@@H](CN(C(C[C@@H]3SC[C@@H](C(O)=O)N)=O)C3=O)CC2)=O)c1)=O)=O)=O)=O
|
| Total Surface Area |
1197
|
| Relative PSA |
0,34868
|
| TPSA |
497,46
|
| cLogS |
-5,437
|
| MW |
1587,76
|
| cLogP |
-5,6286
|
| H-Acceptors |
36
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-15,244
|
| DrugScore |
0,104433191224827
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,278
|
| 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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3815
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4937
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,638
|
| Carcinogenicity (Three-class) |
Non-required
|
