| PUBCHEM ID |
91826280
|
| UNII |
MIJ02RO47F
|
| Preferred Term |
BMX-001
|
| CAS |
1379783-91-1
|
| INCHIKEY |
FVIXMTYHFFAYDY-UHFFFAOYSA-I
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCOCCN(C=CC/C1)/C1=C(\C(C/C1)=N/C1=C(\c1ccc(/C(/c2n(CCOCCCC)cccc2)=C2\N=C3C=C2)[nH]1)/c1n(CCOCCCC)cccc1)/C(C/C1)=N/C1=C3/c1n(CCOCCCC)cccc1
|
| Total Surface Area |
846,47
|
| Relative PSA |
0,13312
|
| TPSA |
107,82
|
| cLogS |
-6,935
|
| MW |
1022,37
|
| cLogP |
6,9405
|
| H-Acceptors |
12
|
| H-Donors |
1
|
| Ro5 violations |
3
|
| Druglikeness |
-4,8385
|
| DrugScore |
0,04800063551281
|
| 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 |
0,4955
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
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 |
High 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 |
0,8981
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7507
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7461
|
| Carcinogenicity (Three-class) |
Non-required
|
