4-Chloro-2-(methylthio)pyrimidine

Introduction

CAS No. :	49844-90-8	MDL No. :	MFCD00006083
Formula :	C5H5ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DFOHHQRGDOQMKG-UHFFFAOYSA-N
M.W :	160.62	Pubchem ID :	97113
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.475 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.313 mg/ml ; 0.00195 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 :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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