N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide

Introduction

CAS No. :	218156-96-8	MDL No. :	MFCD00116244
Formula :	C18H18F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWFGGOFPIISJIT-UHFFFAOYSA-N
M.W :	349.35	Pubchem ID :	2797577
Synonyms :	SRPK inhibitor	Chemical Name :	N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.9
TPSA :	45.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0191 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0234 mg/ml ; 0.0000669 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000269 mg/ml ; 0.000000769 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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