(1S,2S,3R,4S,5S)-5-((1,3-Dihydroxypropan-2-yl)amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol

Introduction

CAS No. :	83480-29-9	MDL No. :	MFCD00865496
Formula :	C10H21NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZNCGRZWXLXZSZ-CIQUZCHMSA-N
M.W :	267.28	Pubchem ID :	444020
Synonyms :	AO-128	Chemical Name :	(1S,2S,3R,4S,5S)-5-((1,3-Dihydroxypropan-2-yl)amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	59.04
TPSA :	153.64 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) :	-10.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-4.09
Log Po/w (WLOGP) :	-4.49
Log Po/w (MLOGP) :	-3.44
Log Po/w (SILICOS-IT) :	-2.7
Consensus Log Po/w :	-2.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.41
Solubility :	6860.0 mg/ml ; 25.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.47
Solubility :	7830.0 mg/ml ; 29.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.09
Solubility :	33200.0 mg/ml ; 124.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.66

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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