2-Methyl-2-thiopseudourea hemisulfate

Introduction

CAS No. :	867-44-7	MDL No. :	MFCD00013055
Formula :	C4H14N4O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZZXQZOBAUXLHZ-UHFFFAOYSA-N
M.W :	278.37	Pubchem ID :	13347
Synonyms :	S-methyl Isothiourea (hemisulfate);(S)-Methylisothiourea sulfate;SMIT	Chemical Name :	2-Methyl-2-thiopseudourea hemisulfate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	63.09
TPSA :	242.46 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) :	-8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.11
Log Po/w (XLOGP3) :	-1.03
Log Po/w (WLOGP) :	-3.41
Log Po/w (MLOGP) :	-1.93
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	45.7 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-3.57
Solubility :	0.0742 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.01
Solubility :	269.0 mg/ml ; 0.966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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