4-Pyrimidin-2-yl-benzoic acid

Introduction

CAS No. :	199678-12-1	MDL No. :	MFCD01318668
Formula :	C11H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNDAEOTYLPWXPN-UHFFFAOYSA-N
M.W :	200.19	Pubchem ID :	1514324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.43
TPSA :	63.08 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.767 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.962 mg/ml ; 0.00481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0567 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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