(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid compound with benzenesu

Introduction

CAS No. :	190786-44-8	MDL No. :	MFCD01938491
Formula :	C27H31ClN2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDGHXQPQKQPSBB-BOXHHOBZSA-N
M.W :	547.06	Pubchem ID :	164521
Synonyms :	Bepotastine (besylate);TAU 284	Chemical Name :	(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid compound with benzenesulfonic acid (1:1)

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	145.82
TPSA :	125.41 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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	5.48
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.43

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0467 mg/ml ; 0.0000854 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0615 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.0006 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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

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