2,5-Dibromobenzaldehyde

Introduction

CAS No. :	74553-29-0	MDL No. :	MFCD00462864
Formula :	C7H4Br2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BQBXKWGMPUCSQV-UHFFFAOYSA-N
M.W :	263.91	Pubchem ID :	13540069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.23
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	2.05
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0286 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.109 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0234 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501	UN#:	2923
Hazard Statements:	H301-H314-H400	Packing Group:	Ⅱ
GHS Pictogram:

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