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CAS 79384-27-3 LIMOCITRIN3-O-RUTINOSIDE molecular structure lightbox
CAS RN: 79384-27-3

LIMOCITRIN3-O-RUTINOSIDE

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  • Product code: starshine_CAS79384-27-3
  • Purity/Analytical Methods: >99.0%
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79384-27-3 / 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(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: 79384-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79384-27-3
Multi CAS
No
Molecular Formula
C29H34O17
Molecular Weight
654.600000
Exact Mass
654.179600
InChI
InChI=1S/C29H34O17/c1-9-17(33)20(36)22(38)28(43-9)42-8-15-18(34)21(37)23(39)29(44-15)46-27-19(35)16-12(31)7-13(32)25(41-3)26(16)45-24(27)10-4-5-11(30)14(6-10)40-2/h4-7,9,15,17-18,20-23,28-34,36-39H,8H2,1-3H3/t9-,15+,17-,18+,20+,21-,22+,23+,28+,29-/m0/s1
InChIKey
SCMBTGLLYCNHPV-GSRPHVBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
9
Molar refractivity
151.64
TPSA
267.66

LogP / Solubility

WLOGP
-1.38
MLOGP
-1.16
XLogP3
-1
Consensus LogP
-1.18
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-7.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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