4-Bromo-2-methoxy-1-nitrobenzene

Introduction

CAS No. :	103966-66-1	MDL No. :	MFCD09966092
Formula :	C7H6BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJKPQYBFSAJUBS-UHFFFAOYSA-N
M.W :	232.03	Pubchem ID :	11746490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.46
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.211 mg/ml ; 0.00091 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.14 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.399 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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