2,4-Diphenylpyridine

Introduction

CAS No. :	26274-35-1	MDL No. :	MFCD00972966
Formula :	C17H13N	Boiling Point :	No data available
Linear Structure Formula :	NC5H3(C6H5)2	InChI Key :	YASXBDJBCBUIHT-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	42014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.11
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00748 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0176 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000199 mg/ml ; 0.0000000859 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.92

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

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