1-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene

Introduction

CAS No. :	53413-67-5	MDL No. :	MFCD00192064
Formula :	C9H10BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEKFEYNZISYRRH-UHFFFAOYSA-N
M.W :	276.08	Pubchem ID :	3016812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.08
TPSA :	64.28 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.275 mg/ml ; 0.000997 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.16 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.142 mg/ml ; 0.000514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

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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