4,6-Dichloro-2-(methylthio)pyrimidine

Introduction

CAS No. :	6299-25-8	MDL No. :	MFCD00006086
Formula :	C5H4Cl2N2S	Boiling Point :	-
Linear Structure Formula :	C4HN2Cl2(SCH3)	InChI Key :	FCMLONIWOAGZJX-UHFFFAOYSA-N
M.W :	195.07	Pubchem ID :	80531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	43.77
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0981 mg/ml ; 0.000503 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0384 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0802 mg/ml ; 0.000411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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