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CAS 30861-27-9 ALOESIN molecular structure lightbox
CAS RN: 30861-27-9

ALOESIN

  • Product code: BeautyPersonalHomeCare-529
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30861-27-9 / 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Standard CAS: 30861-27-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30861-27-9
Multi CAS
Yes
Molecular Formula
C19H22O9
Molecular Weight
394.400000
Exact Mass
394.126382
InChI
InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
InChIKey
HKIKAXXIWJHWLY-ZIIYPAMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
95.99
TPSA
157.66

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.46
XLogP3
-1.3
Consensus LogP
-0.77
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-5.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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