654084-41-0 4-Amino-5-chloro-2-methoxy-N-(piperidin-4-ylmethyl)benzamide hydrochloride

Introduction

CAS No. :	654084-41-0	MDL No. :	MFCD23135408
Formula :	C14H21Cl2N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGVUBESCBQMUAO-UHFFFAOYSA-N
M.W :	334.24	Pubchem ID :	66780941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.95
TPSA :	76.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0723 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0194 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0137 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

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

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