2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride

Introduction

CAS No. :	5870-29-1	MDL No. :	MFCD00079048
Formula :	C17H26ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHKZVMUBMXGOLL-UHFFFAOYSA-N
M.W :	327.85	Pubchem ID :	22162
Synonyms :	DL-Cyclopentolate hydrochloride;Cyclopentolate (hydrochloride);(±)-Cyclopentolate;Cyclopentolate hydrochloride	Chemical Name :	2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.71
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0471 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0176 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0463 mg/ml ; 0.000141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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

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