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

Introduction

CAS No. :	65802-56-4	MDL No. :	MFCD00150556
Formula :	C4H7N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	161.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	39.7
TPSA :	115.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	-1.49
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	72.9 mg/ml ; 0.452 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	58.4 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	8.32 mg/ml ; 0.0516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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