1-Bromo-3-(bromomethyl)benzene

Introduction

CAS No. :	823-78-9	MDL No. :	MFCD00000176
Formula :	C7H6Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPCJPJQUVRIILS-UHFFFAOYSA-N
M.W :	249.93	Pubchem ID :	69979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.98
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) :	-9.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	76.7 mg/ml ; 0.307 mol/l
Class :	Very soluble
Log S (Ali) :	2.6
Solubility :	98800.0 mg/ml ; 395.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00771 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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