(2S,4R)-1-((S)-2-((Cyclopentyloxy)carbonyl)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic

Introduction

CAS No. :	877069-25-5	MDL No. :	MFCD28125613
Formula :	C17H27NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDOGPIGJXDYBIY-WXHSDQCUSA-N
M.W :	341.40	Pubchem ID :	86280223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.57
TPSA :	104.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.675 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0635 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	70.7 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.83

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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