tert-Butyl 9-Amino-4,7-dioxanonanoate

Introduction

CAS No. :	756525-95-8	MDL No. :	MFCD11041135
Formula :	C11H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIVHGTLMLORWEP-UHFFFAOYSA-N
M.W :	233.30	Pubchem ID :	51340927
Synonyms :		Chemical Name :	tert-Butyl 9-Amino-4,7-dioxanonanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.19
TPSA :	70.78 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	73.7 mg/ml ; 0.316 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	34.5 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.07 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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