3-Bromo-5-chloro-4-hydroxybenzaldehyde

Introduction

CAS No. :	1849-76-9	MDL No. :	MFCD04129026
Formula :	C7H4BrClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ITSXSHQWMYYQQY-UHFFFAOYSA-N
M.W :	235.46	Pubchem ID :	3726523
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 :	46.56
TPSA :	37.3 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.179 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.397 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.134 mg/ml ; 0.000568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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