Guanidine Thiocyanate

Introduction

CAS No. :	593-84-0	MDL No. :	MFCD00013027
Formula :	C2H6N4S	Boiling Point :	-
Linear Structure Formula :	[C(NH2)3]SCN	InChI Key :	ZJYYHGLJYGJLLN-UHFFFAOYSA-N
M.W :	118.16	Pubchem ID :	65046
Synonyms :		Chemical Name :	Guanidine Thiocyanate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	30.53
TPSA :	138.48 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	98.0 mg/ml ; 0.829 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	2.65 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.92
Solubility :	987.0 mg/ml ; 8.36 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P284-P304+P340-P305+P351+P338-P310-P330-P331-P303+P361+P353-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314-H412-H302+H312+H332	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