5-Amino-1H-imidazole-4-carbonitrile

Introduction

CAS No. :	5098-11-3	MDL No. :	MFCD12827900
Formula :	C4H4N4	Boiling Point :	-
Linear Structure Formula :	C3H2N2(NH2)(CN)	InChI Key :	XEPBRDBFOSKYCF-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	78777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.71
TPSA :	78.49 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	7.24 mg/ml ; 0.0669 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	3.18 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.7 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine