tert-Butyl 1-amino-3,6,9,12-tetraoxapentadecan-15-oate

Introduction

CAS No. :	581065-95-4	MDL No. :	MFCD11041116
Formula :	C15H31NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKESARRNSGIDRD-UHFFFAOYSA-N
M.W :	321.41	Pubchem ID :	51340928
Synonyms :		Chemical Name :	tert-Butyl 1-amino-3,6,9,12-tetraoxapentadecan-15-oate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	16
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.59
TPSA :	89.24 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	111.0 mg/ml ; 0.345 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	39.9 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.125 mg/ml ; 0.00039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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