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[ CAS No. 55028-72-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55028-72-3
Chemical Structure| 55028-72-3
Structure of 55028-72-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55028-72-3 ]

CAS No. :55028-72-3 MDL No. :MFCD00132875
Formula : C22H28ClNaO6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 446.90 Pubchem ID :-
Synonyms :
ICI 80996 sodium salt;(±)-Cloprostenol (sodium salt);Estrumate.;Estroplan;DL-Cloprostenol sodium;ICI 80996

Calculated chemistry of [ 55028-72-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 110.3
TPSA : 110.05 Ų

Pharmacokinetics

GI absorption : High
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) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.01
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : -0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0849 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -4.64
Solubility : 0.0102 mg/ml ; 0.0000227 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.427 mg/ml ; 0.000955 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.75

Safety of [ 55028-72-3 ]

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