Tetracycline hydrochloride
| Common Name: |
Tetracycline hydrochloride |
| IUPAC Name: |
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride |
| Molecular Formula: |
C22H25ClN2O8 |
| SMILES: |
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl |
| Inchi: |
1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1 |
| Inchi Key: |
YCIHPQHVWDULOY-FMZCEJRJSA-N |
| Cas No: |
64-75-5 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
480.90 |
| Mass (g/mol) |
480.13 |
| Molar Refractivity |
117.75 |
| Net Charge |
|
| HBD |
6 |
| HBA |
9 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
181.62 |
| Hetero Atoms |
|
| Heavy Atoms |
33 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.41 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
1.06 |
| WLOGP |
0.32 |
| MLOGP |
-1.87 |
| ESOL Log S |
-3.49 |
| ESOL Solubility (mg/ml) |
0.155 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.47 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-1.82 |
| Silicos-IT Solubility (mg/ml) |
7.23 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-8.48 |
| Bioavailability Score |
0.11 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.647 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.97 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
1 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
