2-(Methylamino)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	5388-21-6	MDL No. :	MFCD08146593
Formula :	C6H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWWXWTKPKXGUDC-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	6504222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.3
TPSA :	75.11 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.4 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	10.1 mg/ml ; 0.066 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	5.45 mg/ml ; 0.0356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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