Pentamidine isethionate

Name: Pentamidine isethionate
SKU: PI140647
Rating: 5 (1 reviews)

Cat. No.: PI140647

Product Details Other Identifiers Computed Properties

CAS	140-64-7
Synonyms	4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)
Purity	97%
Molecular Formula	C23H36N4O10S2
Molecular Weight	592.68
Molar Refractivity	147.55

Pubchem ID	8813
InChI Key	YBVNFKZSMZGRAD-UHFFFAOYSA-N
MDL Number	MFCD00079213

Hydrogen Bond Donor Count	8.0
Hydrogen Bond Acceptor Count	12.0
Rotatable Bond Count	14
Topological Polar Surface Area	284.16 Å²
Heavy Atom Count	39
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.39
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
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-10.33 cm/s
Lipinski	3.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	3.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	3.0 alert
Leadlikeness	2.0
Synthetic Accessibility	3.72

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