1-(4-Chloro-2-(methylthio)pyrimidin-5-yl)ethanone

Introduction

CAS No. :	66116-82-3	MDL No. :	MFCD28502850
Formula :	C7H7ClN2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHVLBWJEWVZLQX-UHFFFAOYSA-N
M.W :	202.66	Pubchem ID :	85938240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.96
TPSA :	68.15 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.808 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.372 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.158 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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