Benzenesulfinic acid

Introduction

CAS No. :	618-41-7	MDL No. :	MFCD00800458
Formula :	C6H6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEHKKBHWRAXMCH-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	12057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.61
TPSA :	56.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.05 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.77 mg/ml ; 0.0406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.18 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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