2-Bromo-4,5-dimethoxybenzaldehyde

Introduction

CAS No. :	5392-10-9	MDL No. :	MFCD00003301
Formula :	C9H9BrO3	Boiling Point :	-
Linear Structure Formula :	C6H2CHOBr(OCH3)2	InChI Key :	UQQROBHFUDBOOK-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	79351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.51
TPSA :	35.53 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.411 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.99 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.085 mg/ml ; 0.000347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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