58811-92-0 2,4-Dimethylbenzenesulfonic acid monohydrate

Introduction

CAS No. :	58811-92-0	MDL No. :	MFCD00673743
Formula :	C8H12O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDUCBEFDSITHBU-UHFFFAOYSA-N
M.W :	204.24	Pubchem ID :	70700120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.28
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.33 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.11 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.613 mg/ml ; 0.003 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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