(2R,3S,4S)-4-Hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate

Introduction

CAS No. :	22862-76-6	MDL No. :	MFCD00077650
Formula :	C14H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKJYKKNCCRKFSL-RDBSUJKOSA-N
M.W :	265.31	Pubchem ID :	253602
Synonyms :	Flagecidin;Wuningmeisu C;AI3-50846;NSC 76712	Chemical Name :	(2R,3S,4S)-4-Hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.79
TPSA :	67.79 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.94 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	3.27 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.332 mg/ml ; 0.00125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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