7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)

Introduction

CAS No. :	134-47-4	MDL No. :	MFCD00035715
Formula :	C21H16N2O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCGISRHGYLRXSR-UHFFFAOYSA-N
M.W :	504.49	Pubchem ID :	67254
Synonyms :	AMI-1;free acid;Urea J Acid	Chemical Name :	7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	123.94
TPSA :	207.09 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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.37
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0381 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000925 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.00104 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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