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

Introduction

CAS No. :	10284-63-6	MDL No. :	MFCD00216659
Formula :	C7H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSCFFEYYQKSRSV-FEPQRWDDSA-N
M.W :	194.18	Pubchem ID :	164619
Synonyms :	3-O-Methyl-D-chiro-inositol;3-O-methyl-Chiroinositol;Inzitol;D-(+)-Pinitol;Pinitol;Methylinositol	Chemical Name :	(1R,2S,3R,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	40.54
TPSA :	110.38 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) :	-9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-3.17
Log Po/w (WLOGP) :	-3.18
Log Po/w (MLOGP) :	-2.81
Log Po/w (SILICOS-IT) :	-2.5
Consensus Log Po/w :	-2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.02
Solubility :	2030.0 mg/ml ; 10.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.42
Solubility :	5110.0 mg/ml ; 26.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.58
Solubility :	73700.0 mg/ml ; 379.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine