31284-96-5 Potassium ((2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)sulfamate

Introduction

CAS No. :	31284-96-5	MDL No. :	MFCD09752841
Formula :	C6H12KNO8S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MFGZKIDFMGPIEM-BTVCFUMJSA-M
M.W :	297.32	Pubchem ID :	71306939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	47.29
TPSA :	175.6 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) :	-11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.8
Log Po/w (XLOGP3) :	-4.13
Log Po/w (WLOGP) :	-3.24
Log Po/w (MLOGP) :	-3.45
Log Po/w (SILICOS-IT) :	-3.12
Consensus Log Po/w :	-4.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.38
Solubility :	7140.0 mg/ml ; 24.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.05
Solubility :	3310.0 mg/ml ; 11.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.47
Solubility :	86900.0 mg/ml ; 292.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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