2-(4-((tert-Butoxycarbonyl)amino)-2-nitrophenyl)acetic acid

Introduction

CAS No. :	512180-63-1	MDL No. :	MFCD08236844
Formula :	C13H16N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIDVJUQDFSSGCK-UHFFFAOYSA-N
M.W :	296.28	Pubchem ID :	10870180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.05
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.839 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0333 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.939 mg/ml ; 0.00317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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