tert-Butyl 4-bromo-2-nitrobenzoate

Introduction

CAS No. :	890315-72-7	MDL No. :	MFCD09475812
Formula :	C11H12BrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFQHGCOHRFRRHU-UHFFFAOYSA-N
M.W :	302.12	Pubchem ID :	26369829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.7
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0279 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00385 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0919 mg/ml ; 0.000304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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