4-Phenylpyridine

Introduction

CAS No. :	939-23-1	MDL No. :	MFCD00006420
Formula :	C11H9N	Boiling Point :	-
Linear Structure Formula :	(C6H5)C5H4N	InChI Key :	JVZRCNQLWOELDU-UHFFFAOYSA-N
M.W :	155.20	Pubchem ID :	13651
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.121 mg/ml ; 0.00078 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.48 mg/ml ; 0.00309 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 :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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