376608-65-0 2-(((3aR,4S,6R,6aS)-6-Amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy

Introduction

CAS No. :	376608-65-0	MDL No. :	MFCD22200635
Formula :	C14H25NO10	Boiling Point :	-
Linear Structure Formula :	C10H19NO4·C4H6O6	InChI Key :	XEYNXCGNMKWIDO-ABGQOWMBSA-N
M.W :	367.35	Pubchem ID :	72206654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	6.0
Molar Refractivity :	80.33
TPSA :	189.0 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) :	-12.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-5.12
Log Po/w (WLOGP) :	-2.51
Log Po/w (MLOGP) :	-2.86
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-1.84

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.5
Solubility :	11700.0 mg/ml ; 31.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.79
Solubility :	22800.0 mg/ml ; 62.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	120.0 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.06

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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