3-Methyl-2-phenylpyridine

Introduction

CAS No. :	10273-90-2	MDL No. :	MFCD00006283
Formula :	C12H11N	Boiling Point :	-
Linear Structure Formula :	C6H5C5H3NCH3	InChI Key :	BJATUPPYBZHEIO-UHFFFAOYSA-N
M.W :	169.22	Pubchem ID :	66302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.64
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0302 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0516 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00203 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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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