CAS RN: 142451-48-7
Lobetyolinin
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS142451-48-7
- Purity/Analytical Methods: >99.0%
142451-48-7 / 2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
142451-48-7
Multi CAS
No
Molecular Formula
C26H38O13
Molecular Weight
558.600000
Exact Mass
558.231241
SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+
InChIKey
GDLSOFWVVAOUJI-FWTOVJONSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
9
Molar refractivity
133.11
TPSA
218.99
LogP / Solubility
WLOGP
-3.73
MLOGP
-3.24
XLogP3
-2.7
Consensus LogP
-3.22
Log S (ESOL)
-0.23
Class (ESOL)
Very soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
Soluble
ADME
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)
-8.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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