2-Bromoisophthalaldehyde

Introduction

CAS No. :	79839-49-9	MDL No. :	MFCD08461034
Formula :	C8H5BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RZUSSKMZLHKMHU-UHFFFAOYSA-N
M.W :	213.03	Pubchem ID :	11435812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.92
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.843 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.9 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.15 mg/ml ; 0.000703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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