3-(2-Aminopyrimidin-5-yl)benzoic acid

Introduction

CAS No. :	914349-45-4	MDL No. :	MFCD05864813
Formula :	C11H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFVFXTMOJRFRPF-UHFFFAOYSA-N
M.W :	215.21	Pubchem ID :	45036849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.83
TPSA :	89.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.26 mg/ml ; 0.00584 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.729 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.139 mg/ml ; 0.000644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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