2-Methyl-4-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Introduction

CAS No. :	15908-63-1	MDL No. :	MFCD00067845
Formula :	C7H7N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSWJKGVCZRWCAF-UHFFFAOYSA-N
M.W :	181.22	Pubchem ID :	587648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.26
TPSA :	94.84 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	11.0 mg/ml ; 0.0607 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.29 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.535 mg/ml ; 0.00295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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