5-Methyl-2-(pyrimidin-2-yl)benzoicacid

Introduction

CAS No. :	1088994-22-2	MDL No. :	MFCD14706695
Formula :	C12H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKBKHXGASBZRMI-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	44517264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.39
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.427 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.425 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0248 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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