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[ CAS No. 140-64-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 140-64-7
Chemical Structure| 140-64-7
Structure of 140-64-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 140-64-7 ]

CAS No. :140-64-7 MDL No. :MFCD00079213
Formula : C23H36N4O10S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBVNFKZSMZGRAD-UHFFFAOYSA-N
M.W : 592.68 Pubchem ID :8813
Synonyms :
Pentamidine Diisethionate
Chemical Name :4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)

Calculated chemistry of [ 140-64-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 14
Num. H-bond acceptors : 12.0
Num. H-bond donors : 8.0
Molar Refractivity : 147.55
TPSA : 284.16 ?2

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) : -10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 1.51

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.45
Solubility : 2.09 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (Ali) : -4.92
Solubility : 0.00718 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.86
Solubility : 0.000828 mg/ml ; 0.0000014 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.72

Safety of [ 140-64-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:
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