(S)-2-(Cyclobutylamino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)isonicotinamide

Introduction

CAS No. :	1616391-87-7	MDL No. :
Formula :	C22H28N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWKYXZSXXXKKJU-FQEVSTJZSA-N
M.W :	380.48	Pubchem ID :	117072552
Synonyms :		Chemical Name :	(S)-2-(Cyclobutylamino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)isonicotinamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.39
TPSA :	77.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.137 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.101 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000525 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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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