4,6-Dichloro-5-ethyl-2-(methylsulfonyl)pyrimidine

Introduction

CAS No. :	1263314-16-4	MDL No. :	MFCD11846228
Formula :	C7H8Cl2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHQHLNPDZLZVLB-UHFFFAOYSA-N
M.W :	255.12	Pubchem ID :	71303236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.92
TPSA :	68.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.17 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0688 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0259 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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