16259-78-2 (S)-Benzyl 2,6-diaminohexanoate bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	16259-78-2	MDL No. :	MFCD08458627
Formula :	C27H36N2O8S2	Boiling Point :	-
Linear Structure Formula :	C13H20N2O2·2C7H8O3S	InChI Key :	-
M.W :	580.71	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-Benzyl 2,6-diaminohexanoate bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	149.48
TPSA :	203.84 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) :	-11.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	-1.63
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	4.67 mg/ml ; 0.00803 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	4.2 mg/ml ; 0.00724 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.207 mg/ml ; 0.000356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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