1-Bromo-3,5-dimethylbenzene

Introduction

CAS No. :	556-96-7	MDL No. :	MFCD00000087
Formula :	C8H9Br	Boiling Point :	-
Linear Structure Formula :	C6H3(CH3)2Br	InChI Key :	LMFRTSBQRLSJHC-UHFFFAOYSA-N
M.W :	185.06	Pubchem ID :	136357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.07
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0441 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.154 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0175 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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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