2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride

Introduction

CAS No. :	93793-83-0	MDL No. :	MFCD00941429
Formula :	C19H29ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEWCTJHCXOHWNL-UHFFFAOYSA-N
M.W :	384.90	Pubchem ID :	56704
Synonyms :	HOE 760;Roxatidine Acetate (hydrochloride);TZU-0460;Roxatidine Acetate Hydrochloride	Chemical Name :	2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.73
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.128 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0427 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00457 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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