3,5-Dibromo-2-hydroxybenzaldehyde

Introduction

CAS No. :	90-59-5	MDL No. :	MFCD00003318
Formula :	C7H4Br2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHZOXYGFQMROFJ-UHFFFAOYSA-N
M.W :	279.91	Pubchem ID :	7024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.25
TPSA :	37.3 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0467 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.11 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0942 mg/ml ; 0.000337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

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