Benzyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	95687-41-5	MDL No. :	MFCD03427085
Formula :	C13H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDEQGLDWZMIMJM-NWDGAFQWSA-N
M.W :	251.28	Pubchem ID :	14994791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.94
TPSA :	70.0 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.73 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.91 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	4.61 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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