4,4'-(m-Tolylazanediyl)bis(butane-1-sulfonic acid)

Introduction

CAS No. :	127544-88-1	MDL No. :	MFCD09264685
Formula :	C15H25NO6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPXDJGUFSPAFJZ-UHFFFAOYSA-L
M.W :	379.49	Pubchem ID :	53396248
Synonyms :		Chemical Name :	4,4'-(m-Tolylazanediyl)bis(butane-1-sulfonic acid)

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.83
TPSA :	134.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.15
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	-3.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.504 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0382 mg/ml ; 0.0000903 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0424 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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

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