1-Bromo-4-methoxy-2-methyl-5-nitrobenzene

Introduction

CAS No. :	89978-56-3	MDL No. :	MFCD23703052
Formula :	C8H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZKNYKLYLFXWHT-UHFFFAOYSA-N
M.W :	246.06	Pubchem ID :	51350492
Synonyms :		Chemical Name :	1-Bromo-4-methoxy-2-methyl-5-nitrobenzene

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.42
TPSA :	55.05 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0762 mg/ml ; 0.00031 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0315 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.174 mg/ml ; 0.000706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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