(2S,3S)-2,3-Dimethoxy-N1,N1,N4,N4-tetramethylbutane-1,4-diamine

Introduction

CAS No. :	26549-21-3	MDL No. :	MFCD00063598
Formula :	C10H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYQCQNCBTMHEFI-UWVGGRQHSA-N
M.W :	204.31	Pubchem ID :	12349546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.15
TPSA :	24.94 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	37.8 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	123.0 mg/ml ; 0.602 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	11.0 mg/ml ; 0.0537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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