4-(((1R,2R)-2-((R)-3-Aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl)oxy)-3-chlorobenzonitrile

Introduction

CAS No. :	1333210-07-3	MDL No. :	MFCD27992059
Formula :	C21H22ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLKRLNQEXBPQGQ-OZOXKJRCSA-N
M.W :	367.87	Pubchem ID :	53378752
Synonyms :	CPA-1588	Chemical Name :	4-(((1R,2R)-2-((R)-3-Aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl)oxy)-3-chlorobenzonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.24
TPSA :	62.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0121 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0113 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000572 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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