(S)-3-((tert-Butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoic acid

Introduction

CAS No. :	500770-84-3	MDL No. :	MFCD01631074
Formula :	C14H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSSDZTCJXHBUGF-NSHDSACASA-N
M.W :	310.30	Pubchem ID :	7009312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.16
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.856 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0349 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.895 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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