CAS RN: 548-29-8
(+)-ISOLARICIRESINOL
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS548-29-8
- Purity/Analytical Methods: >99.0%
548-29-8 / (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Basic Information
CAS
548-29-8
Multi CAS
Yes
Molecular Formula
C20H24O6
Molecular Weight
360.400000
Exact Mass
360.157288
InChI
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
InChIKey
OGFXBIXJCWAUCH-KPHUOKFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
96.02
TPSA
99.38
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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