1,3-Dibromo-5-(bromomethyl)benzene

Introduction

CAS No. :	56908-88-4	MDL No. :	MFCD00052415
Formula :	C7H5Br3	Boiling Point :	-
Linear Structure Formula :	C6H3Br2CH2Br	InChI Key :	PWTFRUXTAFBWBW-UHFFFAOYSA-N
M.W :	328.83	Pubchem ID :	143427
Synonyms :		Chemical Name :	1,3-Dibromo-5-(bromomethyl)benzene

Physicochemical Properties

Num. heavy atoms :	10
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 :	54.68
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00674 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.0913 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00153 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P240-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403-P501	UN#:	2921
Hazard Statements:	H228-H314	Packing Group:	Ⅱ
GHS Pictogram:

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