2-Naphthalenesulfonicacidhydrate

Introduction

CAS No. :	6036-00-6	MDL No. :	MFCD00149271
Formula :	C10H10O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKGOFWIZZIYCOS-UHFFFAOYSA-N
M.W :	226.25	Pubchem ID :	20499058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.85
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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.83 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	13.4 mg/ml ; 0.059 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0843 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	2585
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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