3-((2,4-Dichlorobenzyl)oxy)pyrrolidine hydrochloride

Introduction

CAS No. :	1220033-11-3	MDL No. :	MFCD13561014
Formula :	C11H14Cl3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGNMWLWPDGQZSC-UHFFFAOYSA-N
M.W :	282.59	Pubchem ID :	56831018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.31
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0434 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0842 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.0055 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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