(2S,5R)-1-(tert-Butoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	221352-49-4	MDL No. :	MFCD01321008
Formula :	C16H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADTXMICUZGOWDF-OLZOCXBDSA-N
M.W :	291.34	Pubchem ID :	2755972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.85
TPSA :	66.84 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.158 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0442 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.655 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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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