13118-10-0 1-Methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate hydrochloride

Introduction

CAS No. :	13118-10-0	MDL No. :	MFCD01715893
Formula :	C18H26ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUFZTNHOGFUUBG-UHFFFAOYSA-N
M.W :	339.86	Pubchem ID :	24194750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.16
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.52
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) :	-4.24
Solubility :	0.0198 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00871 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.168 mg/ml ; 0.000493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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