3-(5-Methylfuran-2-yl)acrylaldehyde

Introduction

CAS No. :	5555-90-8	MDL No. :	MFCD15143774
Formula :	C8H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYYLGSWUPMPWLD-NSCUHMNNSA-N
M.W :	136.15	Pubchem ID :	11434978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.77
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.44 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	3.88 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.35 mg/ml ; 0.00989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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