5-Chloro-2-(methylthio)pyrimidine

Introduction

CAS No. :	38275-42-2	MDL No. :	MFCD00489773
Formula :	C5H5ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYQOYLZOMFNKKG-UHFFFAOYSA-N
M.W :	160.62	Pubchem ID :	4737063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.76
TPSA :	51.08 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.766 mg/ml ; 0.00477 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.69 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.282 mg/ml ; 0.00176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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