N-Cyano-N'-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine

Introduction

CAS No. :	51481-61-9	MDL No. :	MFCD00133296
Formula :	C10H16N6S	Boiling Point :	-
Linear Structure Formula :	NCHNHC(CH3)CCH2SCH2CH2NHC(NCN)NHCH3	InChI Key :	AQIXAKUUQRKLND-UHFFFAOYSA-N
M.W :	252.34	Pubchem ID :	2756
Synonyms :	SKF-92334;NSC 335308	Chemical Name :	N-Cyano-N'-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.18
TPSA :	114.19 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	9.77 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	1.09 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0601 mg/ml ; 0.000238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P271-P272-P280-P284-P302+P352-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P342+P311-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H303-H315-H317-H319-H334-H335	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