Benzenesulfonic acid monohydrate

Introduction

CAS No. :	26158-00-9	MDL No. :	MFCD00149976
Formula :	C6H8O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MVIOINXPSFUJEN-UHFFFAOYSA-N
M.W :	176.19	Pubchem ID :	15619088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.35
TPSA :	71.98 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	18.4 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	45.8 mg/ml ; 0.26 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.25 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2585
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
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