tert-Butyl 2-(3-(aminomethyl)phenyl)acetate oxalate

Introduction

CAS No. :	932740-71-1	MDL No. :	MFCD09952347
Formula :	C15H21NO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBLRVYSXYBEIIH-UHFFFAOYSA-N
M.W :	311.33	Pubchem ID :	86767870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.71
TPSA :	126.92 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) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	34.2 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	19.7 mg/ml ; 0.0632 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0547 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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