(2S,4S)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	57653-35-7	MDL No. :	MFCD09954934
Formula :	C14H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVKAGQHUUDRPOI-RYUDHWBXSA-N
M.W :	279.29	Pubchem ID :	688413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.87
TPSA :	76.07 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.66
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) :	-2.08
Solubility :	2.3 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.47 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.96 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

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

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