Ethyl 2-(((3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)aceta

Introduction

CAS No. :	1402149-98-7	MDL No. :	MFCD30345529
Formula :	C14H23NO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPUUHMGQFFBUMG-GGTINJKKSA-N
M.W :	349.33	Pubchem ID :	121596125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.13
TPSA :	154.61 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	-2.52
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	-0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	332.0 mg/ml ; 0.95 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	229.0 mg/ml ; 0.656 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	25.7 mg/ml ; 0.0736 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.69

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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