4-Amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide 2-hydroxysuccinate

Introduction

CAS No. :	57645-91-7	MDL No. :	MFCD01743960
Formula :	C24H30ClN3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	507.96	Pubchem ID :	-
Synonyms :		Chemical Name :	4-Amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide 2-hydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	133.63
TPSA :	166.45 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 :	Yes
Log Kp (skin permeation) :	-9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-2.78
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	0.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	1.19 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.49 mg/ml ; 0.000965 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000367 mg/ml ; 0.000000723 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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