4489-34-3|4,6-Dichloro-2-methylsulfonylpyrimidine

Introduction

CAS No. :	4489-34-3	MDL No. :	MFCD00672147
Formula :	C5H4Cl2N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DROUVIKCNOHKBA-UHFFFAOYSA-N
M.W :	227.07	Pubchem ID :	239685
Synonyms :		Chemical Name :	4,6-Dichloro-2-methylsulfonylpyrimidine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.15
TPSA :	68.3 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.541 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.404 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.142 mg/ml ; 0.000624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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