3-(Carbamimidoylthio)propane-1-sulfonic acid

Introduction

CAS No. :	21668-81-5	MDL No. :	MFCD00085942
Formula :	C4H10N2O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQLJIOAPXLAGAP-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	89008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.77
TPSA :	137.92 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.01
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	83.8 mg/ml ; 0.423 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.83 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	101.0 mg/ml ; 0.507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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