14-Amino-3,6,9,12-tetraoxatetradecan-1-ol

Introduction

CAS No. :	34188-11-9	MDL No. :	MFCD28950782
Formula :	C10H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEOUHEFHTMMUCM-UHFFFAOYSA-N
M.W :	237.29	Pubchem ID :	21737076
Synonyms :		Chemical Name :	14-Amino-3,6,9,12-tetraoxatetradecan-1-ol

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 :	58.39
TPSA :	83.17 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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	-1.99
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.8
Solubility :	1500.0 mg/ml ; 6.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.77
Solubility :	1390.0 mg/ml ; 5.85 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.58 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

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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