2,5-Dichlorobenzenesulfonic acid dihydrate

Introduction

CAS No. :	38484-94-5	MDL No. :	MFCD08271971
Formula :	C6H8Cl2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPJICTWHRNQYRG-UHFFFAOYSA-N
M.W :	263.10	Pubchem ID :	21114734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.42
TPSA :	81.21 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) :	-10.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.4
Log Po/w (XLOGP3) :	-3.02
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.18
Solubility :	398.0 mg/ml ; 1.51 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	19800.0 mg/ml ; 75.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.271 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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