Ethyl 1-benzylpyrrolidine-3-carboxylate

Introduction

CAS No. :	5747-92-2	MDL No. :	MFCD04039852
Formula :	C14H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYPXEPWPTXKUPL-UHFFFAOYSA-N
M.W :	233.31	Pubchem ID :	11622765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.04
TPSA :	29.54 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.662 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.02 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0729 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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