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CAS 60337-67-9 9-O-Feruloyllariciresil molecular structure lightbox
CAS RN: 60337-67-9

9-O-Feruloyllariciresil

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  • Product code: starshine_CAS60337-67-9
  • Purity/Analytical Methods: >99.0%
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60337-67-9 / [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 60337-67-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60337-67-9
Multi CAS
Yes
Molecular Formula
C30H32O9
Molecular Weight
536.600000
Exact Mass
536.204633
InChI
InChI=1S/C30H32O9/c1-35-26-13-18(4-8-23(26)31)6-11-29(34)38-17-22-21(12-19-5-9-24(32)27(14-19)36-2)16-39-30(22)20-7-10-25(33)28(15-20)37-3/h4-11,13-15,21-22,30-33H,12,16-17H2,1-3H3/b11-6+/t21-,22-,30+/m0/s1
InChIKey
NNFCVTSCCNBWCZ-QPDANWEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
143.35
TPSA
123.91

LogP / Solubility

WLOGP
4.63
MLOGP
4.12
XLogP3
4.7
Consensus LogP
4.48
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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