(S)-Benzyl 3-((methylsulfonyl)oxy)pyrrolidine-1-carboxylate

Introduction

CAS No. :	122536-69-0	MDL No. :	MFCD16620798
Formula :	C13H17NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNRBIPMUYLVQFG-LBPRGKRZSA-N
M.W :	299.34	Pubchem ID :	14555474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.67
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.49 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.853 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.534 mg/ml ; 0.00178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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