4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

Introduction

CAS No. :	35543-24-9	MDL No. :	MFCD00078965
Formula :	C17H26ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDPACSAHMZADFZ-UHFFFAOYSA-N
M.W :	343.85	Pubchem ID :	6420013
Synonyms :	Buflomedil (hydrochloride);NSC 759291;LL-1656;Buflomedil hydrochloride	Chemical Name :	4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.47
TPSA :	49.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	-2.02
Log Po/w (MLOGP) :	-2.26
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0834 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0494 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0145 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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