| PUBCHEM ID |
57333215
|
| UNII |
9482880YOP
|
| Preferred Term |
HALICHONDRIN C
|
| CAS |
101383-38-4
|
| INCHIKEY |
YRFGXHUJNOHXQO-BEMDRSKZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(CC(CC1C)(OC2C3)OC(C4)C1OC4(C1)OC(C4)C1OC(C1C)C4OC(CC(C(C(C)C4)=C)OC4CCC(C(C4)=C)OC4CCC(C4)(OC5C4(O)OC4C5OC5CC6)OC4C5OC6C4)C1OC4=O)C2OC3C(CC(CO)O)O
|
| Total Surface Area |
751,77
|
| Relative PSA |
0,28658
|
| TPSA |
236,44
|
| cLogS |
-9,533
|
| MW |
1127,32
|
| cLogP |
1,8367
|
| H-Acceptors |
20
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-8,704
|
| DrugScore |
5,94497889468081E-02
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1252
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9378
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7489
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,2478
|
| Carcinogenicity (Three-class) |
Non-required
|
