4-Pyridin-4-yl-benzoic acid

Introduction

CAS No. :	4385-76-6	MDL No. :	MFCD04114574
Formula :	C12H9NO2	Boiling Point :	-
Linear Structure Formula :	NC5H4C6H4CO2H	InChI Key :	DZLGZIGLHCRIMF-UHFFFAOYSA-N
M.W :	199.21	Pubchem ID :	1520811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	50.19 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.119 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0819 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0239 mg/ml ; 0.00012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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