CAS RN: 129277-38-9
Lobetyolin
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS129277-38-9
- Purity/Analytical Methods: >99.0%
129277-38-9 / (2R,3R,4S,5S,6R)-2-[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
129277-38-9
Multi CAS
No
Molecular Formula
C20H28O8
Molecular Weight
396.400000
Exact Mass
396.178418
SMILES
C/C=C/C#CC#C[C@H]([C@@H](/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14-,15-,16-,17-,18+,19-,20-/m1/s1
InChIKey
MMMUDYVKKPDZHS-MXFZCOKBSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
6
Molar refractivity
100.47
TPSA
139.84
LogP / Solubility
WLOGP
-1.56
MLOGP
-1.35
XLogP3
-0.6
Consensus LogP
-1.17
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-6.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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