2-(Methylsulfonyl)pyrimidin-5-amine

Introduction

CAS No. :	56621-92-2	MDL No. :	MFCD08234879
Formula :	C5H7N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZELVQVPQIRFOQU-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	549170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.53
TPSA :	94.32 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) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	36.3 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	44.8 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.33 mg/ml ; 0.025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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