2-Phenylpyridine

Introduction

CAS No. :	1008-89-5	MDL No. :	MFCD00006280
Formula :	C11H9N	Boiling Point :	-
Linear Structure Formula :	(C6H5)(C5H4N)	InChI Key :	VQGHOUODWALEFC-UHFFFAOYSA-N
M.W :	155.20	Pubchem ID :	13887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.67
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.114 mg/ml ; 0.000736 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.436 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00462 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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