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[ CAS No. 25316-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25316-40-9
Chemical Structure| 25316-40-9
Structure of 25316-40-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 25316-40-9 ]

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Alternatived Products of [ 25316-40-9 ]

Product Details of [ 25316-40-9 ]

CAS No. :25316-40-9 MDL No. :MFCD00077757
Formula : C27H30ClNO11 Boiling Point : -
Linear Structure Formula :- InChI Key :MWWSFMDVAYGXBV-RUELKSSGSA-N
M.W : 579.98 Pubchem ID :443939
Synonyms :
Hydroxydaunorubicin hydrochloride;Doxorubicin (hydrochloride);DOX;Hydroxydaunorubicin HCl;NSC 123127;Adriamycin;Doxorubicin HCl
Chemical Name :(8S,10S)-10-(((2R,4S,5S,6S)-4-Amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride

Calculated chemistry of [ 25316-40-9 ]

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 [ 25316-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25316-40-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 25316-40-9 ]
  • Downstream synthetic route of [ 25316-40-9 ]

[ 25316-40-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 29742-67-4 ]
  • [ 25316-40-9 ]
Reference: [1] Carbohydrate Research, 1988, vol. 184, p. 231 - 235
  • 2
  • [ 23541-50-6 ]
  • [ 25316-40-9 ]
Reference: [1] Carbohydrate Research, 1988, vol. 184, p. 231 - 235
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 25316-40-9 ]

Aldoxorubicin Intermediates

Chemical Structure| 55750-53-3

[ 55750-53-3 ]

6-Maleimidohexanoic acid