| PUBCHEM ID |
71587585
|
| UNII |
FN1BY86W8U
|
| Preferred Term |
THERMORUBIN B
|
| CAS |
178924-89-5
|
| INCHIKEY |
FZUXCVFGNIBIRI-STZFKDTASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COC(C(O1)=Cc2cc3cc4cc(CC(O)=O)c(C(/C=C(/c(cccc5)c5O)\O)=O)c(OC)c4c(OC)c3c(OC)c2C1=O)=O
|
| Total Surface Area |
440,99
|
| Relative PSA |
0,32078
|
| TPSA |
175,12
|
| cLogS |
-7,257
|
| MW |
614,557
|
| cLogP |
3,3595
|
| H-Acceptors |
12
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-1,4537
|
| DrugScore |
6,90195484154466E-02
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,3155
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
0,1044
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3071
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,2001
|
| Carcinogenicity (Three-class) |
Non-required
|
