57113-90-3|Methyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

Introduction

CAS No. :	57113-90-3	MDL No. :	MFCD06797690
Formula :	C13H16N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEDIIGMQOAWKGH-UHFFFAOYSA-N
M.W :	296.28	Pubchem ID :	9965968
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 :	1.0
Molar Refractivity :	76.79
TPSA :	110.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.215 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.006 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.474 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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