1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate

Introduction

CAS No. :	7081-53-0	MDL No. :	MFCD09954698
Formula :	C24H33ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOMBFZRWMLIDPX-UHFFFAOYSA-N
M.W :	432.98	Pubchem ID :	64648
Synonyms :	AHR 619;Doxapram (hydrochloride hydrate);Doxapram hydrochloride;Doxapram hydrochloride hydrate	Chemical Name :	1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.35
TPSA :	42.01 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 :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00905 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0308 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000801 mg/ml ; 0.000000185 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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