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[ CAS No. 56390-09-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56390-09-1
Chemical Structure| 56390-09-1
Structure of 56390-09-1 * Storage: {[proInfo.prStorage]}
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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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