1-Bromo-2,5-dimethyl-4-nitrobenzene

Introduction

CAS No. :	15540-81-5	MDL No. :	MFCD01463298
Formula :	C8H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	230.06	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.9
TPSA :	45.82 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0623 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0362 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0891 mg/ml ; 0.000387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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