6-Chloro-N-methyl-2-(methylsulfonyl)pyrimidin-4-amine

Introduction

CAS No. :	1353973-60-0	MDL No. :	MFCD21098362
Formula :	C6H8ClN3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZNZMBWUAGLCRI-UHFFFAOYSA-N
M.W :	221.66	Pubchem ID :	58154325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.44
TPSA :	80.33 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.82 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.04 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.208 mg/ml ; 0.000938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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