1-Bromo-2-chloro-3,5-dimethylbenzene

Introduction

CAS No. :	933585-12-7	MDL No. :	MFCD07780645
Formula :	C8H8BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWIPLQBBRKEAKB-UHFFFAOYSA-N
M.W :	219.51	Pubchem ID :	44891126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	49.08
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0157 mg/ml ; 0.0000714 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0468 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00495 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine