1,4-Dibromo-2-iodo-5-methylbenzene

Introduction

CAS No. :	123568-21-8	MDL No. :	MFCD24115737
Formula :	C7H5Br2I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPEFVHLYFXQLMX-UHFFFAOYSA-N
M.W :	375.83	Pubchem ID :	14493511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.52
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00173 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0347 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00157 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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