| PUBCHEM ID |
71587798
|
| UNII |
D60759UL8R
|
| Preferred Term |
ISOCHLORTETRACYCLINE, (1R)-
|
| CAS |
769895-23-0
|
| INCHIKEY |
GFSLIMZISCAANG-CUJCIORFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]([C@@H](C[C@@H]([C@@H](C(C(C(N)=O)=C1O)=O)N(C)C)[C@]11O)CC1=O)(c(c1c(cc2)O)c2Cl)OC1=O
|
| Total Surface Area |
312,59
|
| Relative PSA |
0,38479
|
| TPSA |
167,46
|
| cLogS |
-2,654
|
| MW |
478,884
|
| cLogP |
-0,4067
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
3,0985
|
| DrugScore |
0,729595535755196
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3493
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7723
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6312
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5826
|
| Carcinogenicity (Three-class) |
Non-required
|
