4-Chloro-2-(methylthio)-5-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	919116-36-2	MDL No. :	MFCD12911887
Formula :	C6H4ClF3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUSJNAFRAQDVEV-UHFFFAOYSA-N
M.W :	228.62	Pubchem ID :	58464566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.118 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0545 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.05 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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