 Genomics of Drug Sensitivity in Cancer |
Bryostatin 1
|
| Synonyms |
Bryostatin
|
| Targets |
PKC
|
| Target pathway |
Other, kinases
|
| PubCHEM ID |
5280757
|
| Jsmol |
|
| Download molecule |
5280757
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10
|
| Smiles |
O=C1(OC(C(O)C)CC4(OC(O)(C(C=CC3(CC(CC(CC2(OC(CC(C1)O)CC(OC(=O)C)C2(C)C)(O))O3)=CC(=O)OC))(C)C)C(OC(=O)C=CC=CCCC)C(C4)=CC(=O)OC))
|
| Cluster number |
103
|
| calculated LogS |
-6,078
|
| Molecular weight |
905,04
|
| calculated LogP |
5,0065
|
| H-Acceptors |
17
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-8,6194
|
| DrugScore |
7,10090243058381E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0195
|
| Rat Acute Toxicity |
3,0483
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6857
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
1,1159
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogenicity (Three-class) |
Non-carcinogens
|
| Carcinogens |
Non-required
|
| Blood-Brain Barrier |
BBB-
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,9638
|
