4-Bromo-1-(bromomethyl)-2-iodobenzene

Introduction

CAS No. :	885681-96-9	MDL No. :	MFCD18391672
Formula :	C7H5Br2I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHHHQROJDZQCQH-UHFFFAOYSA-N
M.W :	375.83	Pubchem ID :	53231307
Synonyms :

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 :	59.7
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00417 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.52
Solubility :	0.115 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.0015 mg/ml ; 0.000004 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

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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