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

Introduction

CAS No. :	33089-15-5	MDL No. :	MFCD00507261
Formula :	C6H4ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGIRTCCCRNZFSQ-UHFFFAOYSA-N
M.W :	185.63	Pubchem ID :	13114183
Synonyms :		Chemical Name :	4-Chloro-2-(methylthio)pyrimidine-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.48
TPSA :	74.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.708 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.224 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.26 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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