rel-4-Amino-5-chloro-N-((3R,4S)-1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenz

Introduction

CAS No. :	81098-60-4	MDL No. :	MFCD00869327
Formula :	C23H29ClFN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	465.95	Pubchem ID :	-
Synonyms :	(±)-Cisaprid;R 51619;Propulsid;Pridesia;Presid;Prepulsid;Kinestase;Kaudalit	Chemical Name :	rel-4-Amino-5-chloro-N-((3R,4S)-1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.55
TPSA :	86.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0151 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00605 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000766 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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

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