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

Introduction

CAS No. :	274693-55-9	MDL No. :	MFCD19687251
Formula :	C10H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNYYMPICYAOQAE-RYPBNFRJSA-N
M.W :	217.26	Pubchem ID :	9942596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.12
TPSA :	73.94 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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	89.7 mg/ml ; 0.413 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	170.0 mg/ml ; 0.78 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	71.0 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.36

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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