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CAS 33676-00-5 HYPOPHYLLANTHIN molecular structure lightbox
CAS RN: 33676-00-5

HYPOPHYLLANTHIN

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  • Product code: starshine_CAS33676-00-5
  • Purity/Analytical Methods: >99.0%
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33676-00-5 / (7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

Standard CAS: 33676-00-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33676-00-5
Multi CAS
Yes
Molecular Formula
C24H30O7
Molecular Weight
430.500000
Exact Mass
430.199153
InChI
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
InChIKey
LBJCUHLNHSKZBW-XGHQBKJUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
114.94
TPSA
64.61

LogP / Solubility

WLOGP
3.65
MLOGP
3.24
XLogP3
3.6
Consensus LogP
3.5
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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