trans-1-Benzyl-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	895243-39-7	MDL No. :	MFCD22689418
Formula :	C15H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBPNUEHVTDHIPJ-STQMWFEESA-N
M.W :	277.32	Pubchem ID :	127264606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.62
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	48.0 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	0.07
Solubility :	328.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.635 mg/ml ; 0.00229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

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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