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

Introduction

CAS No. :	87789-51-3	MDL No. :	MFCD16876993
Formula :	C5H4ClFN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JORGKVXNFHVPKA-UHFFFAOYSA-N
M.W :	178.62	Pubchem ID :	13608251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.72
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.396 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.274 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.161 mg/ml ; 0.000904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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