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CAS 20633-84-5 LONICERIN molecular structure lightbox
CAS RN: 20633-84-5

LONICERIN

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Batchno.20251025 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20633-84-5
  • Purity/Analytical Methods: >99.0%
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20633-84-5 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 20633-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20633-84-5
Multi CAS
No
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
MGYBYJXAXUBTQF-FOBVWLSUSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
9
Molar refractivity
138.53
TPSA
249.2

LogP / Solubility

WLOGP
-1.39
MLOGP
-1.18
XLogP3
-1.1
Consensus LogP
-1.22
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
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)
-7.34

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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