3-(2-Ethoxyphenyl)pyrrolidine

Introduction

CAS No. :	1082926-04-2	MDL No. :	N/A
Formula :	C12H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQAOJWVABSPUHQ-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	53775392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.73
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.742 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.58 mg/ml ; 0.00825 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0263 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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