3-(Dimethylamino)-1-(furan-2-yl)prop-2-en-1-one

Introduction

CAS No. :	17168-45-5	MDL No. :	MFCD00121186
Formula :	C9H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZMFPCLBMUFJGR-AATRIKPKSA-N
M.W :	165.19	Pubchem ID :	5363035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.75
TPSA :	33.45 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.89 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.3 mg/ml ; 0.0681 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.92 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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