3-Bromo-5-ethoxybenzaldehyde

Introduction

CAS No. :	1451391-72-2	MDL No. :	MFCD20526371
Formula :	C9H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NBXZKUIPSKDAEV-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	74889586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.83
TPSA :	26.3 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.257 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.57 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0419 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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