3-((tert-Butoxycarbonyl)(methoxy)amino)propanoic acid

Introduction

CAS No. :	172299-81-9	MDL No. :	MFCD04112593
Formula :	C9H17NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UIRKPSPBQPPPFX-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	53482067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.84
TPSA :	76.07 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	15.4 mg/ml ; 0.0703 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.22 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	80.5 mg/ml ; 0.367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P305+P351+P338-P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	2922
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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