(S)-1-((Benzyloxy)carbonyl)-4-oxopyrrolidine-2-carboxylic acid

Introduction

CAS No. :	64187-47-9	MDL No. :	MFCD07367987
Formula :	C13H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPLLCMZOIFOBIF-NSHDSACASA-N
M.W :	263.25	Pubchem ID :	11076282
Synonyms :		Chemical Name :	(S)-1-((Benzyloxy)carbonyl)-4-oxopyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.59
TPSA :	83.91 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.47 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.89 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.81 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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

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