2-(2,4-Difluorophenyl)-5-methylpyridine

Introduction

CAS No. :	583052-21-5	MDL No. :	MFCD17170319
Formula :	C12H9F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COHVUSHFIAMZSW-UHFFFAOYSA-N
M.W :	205.20	Pubchem ID :	20870836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.55
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0541 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.197 mg/ml ; 0.000959 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.000659 mg/ml ; 0.00000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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