4,5-Dihydroxynaphthalene-2,7-disulfonic acid

Introduction

CAS No. :	148-25-4	MDL No. :	MFCD00003968
Formula :	C10H8O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLVXFWDLRHCZEI-UHFFFAOYSA-N
M.W :	320.30	Pubchem ID :	67221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.71
TPSA :	165.96 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.79
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	0.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.32 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0871 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	7.99 mg/ml ; 0.0249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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