N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

Introduction

CAS No. :	1011244-68-0	MDL No. :	MFCD12463359
Formula :	C13H10F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTCFFMPDIBWZLF-UHFFFAOYSA-N
M.W :	281.23	Pubchem ID :	24752865
Synonyms :	N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide	Chemical Name :	N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.86
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.194 mg/ml ; 0.000688 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.147 mg/ml ; 0.000521 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00241 mg/ml ; 0.00000857 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

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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