CAS RN: 94130-58-2
Forsythoside F, Analytical reference
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251211 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINF889825
94130-58-2 / [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
94130-58-2
Multi CAS
Yes
Molecular Formula
C34H44O19
Molecular Weight
756.700000
Exact Mass
756.247679
InChI
InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
InChIKey
XPLMUADTACCMDJ-UVQMCPPLSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
11
Molar refractivity
173.72
TPSA
304.21
LogP / Solubility
WLOGP
-2.55
MLOGP
-2.18
XLogP3
-2
Consensus LogP
-2.24
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-9.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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