3-Bromofuran-2-carbaldehyde

Introduction

CAS No. :	14757-78-9	MDL No. :	MFCD07368224
Formula :	C5H3BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSAVZSUPQGDMRC-UHFFFAOYSA-N
M.W :	174.98	Pubchem ID :	3367271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.8
TPSA :	30.21 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.99 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.4 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.684 mg/ml ; 0.00391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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