N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide

Introduction

CAS No. :	7597-60-6	MDL No. :	MFCD00068888
Formula :	C7H10N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNDGAXCBZGSJGU-UHFFFAOYSA-N
M.W :	198.18	Pubchem ID :	82070
Synonyms :		Chemical Name :	N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.79
TPSA :	99.12 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) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-1.95
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	28.0 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	21.3 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	115.0 mg/ml ; 0.579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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