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CAS 36531-08-5 (6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol molecular structure lightbox
CAS RN: 36531-08-5

(6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol

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Batchno.20260106 5mg Out of stock Inquiry
  • Product code: starshine_CAS36531-08-5
  • Purity/Analytical Methods: >99.0%
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36531-08-5 / (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

Standard CAS: 36531-08-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36531-08-5
Multi CAS
Yes
Molecular Formula
C20H24O4
Molecular Weight
328.400000
Exact Mass
328.167459
InChI
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1
InChIKey
TZAAYUCUPIYQBR-JGRMJRGVSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.19
TPSA
58.92

LogP / Solubility

WLOGP
4.08
MLOGP
3.6
XLogP3
4.5
Consensus LogP
4.06
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

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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