| PUBCHEM ID |
119058038
|
| UNII |
4HUF3V875C
|
| Preferred Term |
OTL-38 TETRASODIUM
|
| CAS |
1628423-78-8
|
| INCHIKEY |
LRVBSDMJFVZFHH-NFVAJSDSSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)c(cc(cc2)S(O)(=O)=O)c2N(CCCCS(O)(=O)=O)=C1/C=C/C(CCC/C1=C\C=C(/C2(C)C)\N(CCCCS(O)(=O)=O)c(cc3)c2cc3S(O)(=O)=O)/C1Oc1ccc(C[C@@H](C(O)=O)NC(c(cc2)ccc2NCc2nc(C(N=C(N)N3)=O)c3nc2)=O)cc1
|
| Total Surface Area |
931,11
|
| Relative PSA |
0,3513
|
| TPSA |
447,52
|
| cLogS |
-8,447
|
| MW |
1327,52
|
| cLogP |
-0,0968
|
| H-Acceptors |
26
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-14,683
|
| DrugScore |
7,70831681560989E-02
|
| 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 |
-0,3696
|
| 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 |
1,3223
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4993
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6343
|
| Carcinogenicity (Three-class) |
Non-required
|
