(S)-3-((tert-Butoxycarbonyl)amino)-3-(6-methoxypyridin-3-yl)propanoic acid

Introduction

CAS No. :	1217755-81-1	MDL No. :	MFCD04118073
Formula :	C14H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAZLXMQVYNXDQH-JTQLQIEISA-N
M.W :	296.32	Pubchem ID :	7016833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.63
TPSA :	97.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	2.3 mg/ml ; 0.00776 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.429 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.355 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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