3913-23-3 2-(Bromomethyl)-1-methoxy-4-nitrobenzene

Introduction

CAS No. :	3913-23-3	MDL No. :	MFCD00007329
Formula :	C8H8BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JRHMPHMGOGMNDU-UHFFFAOYSA-N
M.W :	246.06	Pubchem ID :	77516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.59
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.279 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.208 mg/ml ; 0.000845 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.167 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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