(2E,4E)-1-(Pyrrolidin-1-yl)deca-2,4-dien-1-one

Introduction

CAS No. :	78910-33-5	MDL No. :	MFCD22374206
Formula :	C14H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFZBGTMIBOQWBA-HRCSPUOPSA-N
M.W :	221.34	Pubchem ID :	6440616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.36
TPSA :	20.31 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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.176 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0314 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.753 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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