5-(4-Bromophenyl)furan-2-carbaldehyde

Introduction

CAS No. :	20005-42-9	MDL No. :	MFCD00239387
Formula :	C11H7BrO2	Boiling Point :	-
Linear Structure Formula :	CHOC4H2OC6H4Br	InChI Key :	QRTAOOSYSVHQGT-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	619577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.23
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0376 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0903 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00292 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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