64205-92-1 4,5-Dihydro-1H-imidazole-2-sulfonic acid

Introduction

CAS No. :	64205-92-1	MDL No. :	MFCD03426388
Formula :	C3H6N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTRHTNVGGLWMFV-UHFFFAOYSA-N
M.W :	150.16	Pubchem ID :	274561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.68
TPSA :	87.14 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.73
Log Po/w (XLOGP3) :	-1.6
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.3
Solubility :	302.0 mg/ml ; 2.01 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	286.0 mg/ml ; 1.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	112.0 mg/ml ; 0.746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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