6-Amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Introduction

CAS No. :	64232-83-3	MDL No. :	MFCD11556233
Formula :	C11H10N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAKOXVNKDMWWLF-UHFFFAOYSA-N
M.W :	246.29	Pubchem ID :	824710
Synonyms :		Chemical Name :	6-Amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.35
TPSA :	119.12 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.65 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.451 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0291 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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