| PUBCHEM ID |
76967880
|
| UNII |
2IQ26U2DZQ
|
| Preferred Term |
DOXYCYCLINE FOSFATEX
|
| CAS |
83038-87-3
|
| INCHIKEY |
ZWGYMDVTEBYKSR-QCDOITSMSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H]([C@H]([C@H]([C@H](C(O)=C(C(N)=O)C1=O)N(C)C)[C@@]11O)O)C2=C1O)c1cccc(O)c1C2=O
|
| Total Surface Area |
292,11
|
| Relative PSA |
0,42258
|
| TPSA |
181,62
|
| cLogS |
-1,932
|
| MW |
444,439
|
| cLogP |
-1,1715
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
4,7381
|
| DrugScore |
0,807565818197336
|
| 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 |
0,5625
|
| 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 |
0,5953
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5989
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3159
|
| Carcinogenicity (Three-class) |
Non-required
|
