1192027-04-5 N,N-Dimethyl-N'-(3-thioxo-3H-1,2,4-dithiazol-5-yl)formimidamide

Introduction

CAS No. :	1192027-04-5	MDL No. :	MFCD19704304
Formula :	C5H7N3S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	205.32	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.54
TPSA :	117.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.5 mg/ml ; 0.00731 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0899 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	10.3 mg/ml ; 0.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
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