4-Aminopyrimidine-5-carbonitrile

Introduction

CAS No. :	16357-69-0	MDL No. :	MFCD00054552
Formula :	C5H4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JAIYUIOGVNRXEW-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	737208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.15
TPSA :	75.59 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	8.31 mg/ml ; 0.0692 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.4 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	5.62 mg/ml ; 0.0468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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