2-(Difluoromethyl)pyridine-3-carboxamide

Introduction

CAS No. :	1803997-98-9	MDL No. :	MFCD25476707
Formula :	C7H6F2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PILIHOOIKRRDRD-UHFFFAOYSA-N
M.W :	172.13	Pubchem ID :	91926453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.4
TPSA :	55.98 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.1 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	13.0 mg/ml ; 0.0757 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.04 mg/ml ; 0.00607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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