(R)-1-((1R,2R)-2-(3,4-Dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride

Introduction

CAS No. :	748810-28-8	MDL No. :	MFCD09833303
Formula :	C20H32ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMHYCBFEEFHTMK-IIUXMCBISA-N
M.W :	385.93	Pubchem ID :	9930048
Synonyms :	RSD1235 hydrochloride;Vernakalant Hydrochloride;RSD1235, RSD-1235, RSD 1235, Vernakalant HCl, Kynapid, Brinavess;MK-6621	Chemical Name :	(R)-1-((1R,2R)-2-(3,4-Dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.06
TPSA :	51.16 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0218 mg/ml ; 0.0000566 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0146 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0377 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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