1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	851484-94-1	MDL No. :	MFCD01631857
Formula :	C17H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISEHHCOIDMZBSU-UHFFFAOYSA-N
M.W :	321.37	Pubchem ID :	3705956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.34
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.338 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.137 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.557 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

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

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