4-(3-(Cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one

Introduction

CAS No. :	61413-54-5	MDL No. :	MFCD00270906
Formula :	C16H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJORMJIFDVBMOB-UHFFFAOYSA-N
M.W :	275.34	Pubchem ID :	5092
Synonyms :	(R,S)-Rolipram;ZK 62711;ME-3167;SB 95952;(±)-Rolipram	Chemical Name :	4-(3-(Cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.73
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.349 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.395 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0158 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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

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