2-(Methylthio)pyrimidine-5-carbonitrile

Introduction

CAS No. :	38275-43-3	MDL No. :	MFCD11046326
Formula :	C6H5N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCVUCROTSCMJDI-UHFFFAOYSA-N
M.W :	151.19	Pubchem ID :	13114184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	38.47
TPSA :	74.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.46 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	1.81 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.915 mg/ml ; 0.00605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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