Alternatived Products of [ 56390-09-1 ]
Product Details of [ 56390-09-1 ]
CAS No. : | 56390-09-1 |
MDL No. : | MFCD00941448 |
Formula : |
C27H30ClNO11
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
579.98
|
Pubchem ID : | - |
Synonyms : |
4'-Epidoxorubicin hydrochloride;Epirubicin (hydrochloride);4’-Epidoxorubicin;4'-epidoxorubicin HCl;NSC 256942 HCl;IMI 28 HCl;Epirubicin hydrochloride
|
Calculated chemistry of [ 56390-09-1 ]
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.44 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
12.0 |
Num. H-bond donors : |
6.0 |
Molar Refractivity : |
139.63 |
TPSA : |
206.07 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.07 |
Log Po/w (WLOGP) : |
0.48 |
Log Po/w (MLOGP) : |
-1.9 |
Log Po/w (SILICOS-IT) : |
1.17 |
Consensus Log Po/w : |
0.36 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.63 |
Solubility : |
0.0135 mg/ml ; 0.0000233 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.03 |
Solubility : |
0.000545 mg/ml ; 0.00000094 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-3.46 |
Solubility : |
0.2 mg/ml ; 0.000344 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
5.88 |
Safety of [ 56390-09-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
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