(R)-N-(Isoquinolin-1-yl)-3-(4-methoxyphenyl)-N-(piperidin-3-yl)propanamide

Introduction

CAS No. :	2133832-83-2	MDL No. :	MFCD31544323
Formula :	C24H27N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKTGXQMSOIQCTJ-HXUWFJFHSA-N
M.W :	389.49	Pubchem ID :	122198706
Synonyms :	PF-00932239	Chemical Name :	(R)-N-(Isoquinolin-1-yl)-3-(4-methoxyphenyl)-N-(piperidin-3-yl)propanamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.57
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0102 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.0094 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000102 mg/ml ; 0.0000000263 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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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