3-Bromo-4-nitrobenzaldehyde

Introduction

CAS No. :	101682-68-2	MDL No. :	MFCD00968939
Formula :	C7H4BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVNHPTMSLSAAET-UHFFFAOYSA-N
M.W :	230.02	Pubchem ID :	3770841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.35
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.408 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.272 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.597 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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