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CAS 136085-37-5 Lobetyolin molecular structure lightbox
CAS RN: 136085-37-5

Lobetyolin

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250417 50mg In stock Shandong Inquiry
  • Product code: starshine_CAS136085-37-5
  • Purity/Analytical Methods: >99.0%
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136085-37-5 / (2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 136085-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136085-37-5
Multi CAS
No
Molecular Formula
C20H28O8
Molecular Weight
396.400000
Exact Mass
396.178418
SMILES
C/C=C/C#CC#CC(C(/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-UPPVCQNNSA-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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