(2R,3R,4R,5S)-6-Aminohexane-1,2,3,4,5-pentaol

Introduction

CAS No. :	488-43-7	MDL No. :	MFCD00077776
Formula :	C6H15NO5	Boiling Point :	-
Linear Structure Formula :	HOCH2C(OH)HC(OH)HC(OH)HC(OH)HCH2NH2	InChI Key :	SDOFMBGMRVAJNF-SLPGGIOYSA-N
M.W :	181.19	Pubchem ID :	452501
Synonyms :		Chemical Name :	(2R,3R,4R,5S)-6-Aminohexane-1,2,3,4,5-pentaol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	39.47
TPSA :	127.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.02
Log Po/w (XLOGP3) :	-3.36
Log Po/w (WLOGP) :	-3.62
Log Po/w (MLOGP) :	-2.77
Log Po/w (SILICOS-IT) :	-2.15
Consensus Log Po/w :	-2.38

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.48
Solubility :	5520.0 mg/ml ; 30.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.26
Solubility :	3330.0 mg/ml ; 18.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.35
Solubility :	40600.0 mg/ml ; 224.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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