CAS RN: 21082-33-7
Sakakin
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3 package records2 with current stock1 grade group
- Product code: ICTA3183
21082-33-7 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
Basic Information
CAS
21082-33-7
Multi CAS
No
Molecular Formula
C13H18O7
Molecular Weight
286.280000
Exact Mass
286.105253
SMILES
CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey
YTXIGTCAQNODGD-UJPOAAIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
67.24
TPSA
119.61
LogP / Solubility
WLOGP
-1.12
MLOGP
-0.98
XLogP3
-0.5
Consensus LogP
-0.87
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble
ADME
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)
-5.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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