3,6,9,12-Tetraoxatetradecane-1,14-diamine

Introduction

CAS No. :	68960-97-4	MDL No. :	MFCD01365938
Formula :	C10H24N2O4	Boiling Point :	-
Linear Structure Formula :	NH2CH2(CH2OCH2)4CH2NH2	InChI Key :	IFZOPNLVYZYSMQ-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	10198598
Synonyms :		Chemical Name :	3,6,9,12-Tetraoxatetradecane-1,14-diamine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.94
TPSA :	88.96 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) :	-9.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	-2.25
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	-0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.97
Solubility :	2210.0 mg/ml ; 9.34 mol/l
Class :	Highly soluble
Log S (Ali) :	0.92
Solubility :	1950.0 mg/ml ; 8.23 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.56 mg/ml ; 0.00662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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