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CAS 62287-47-2 neoanhydropodophyllol molecular structure lightbox
CAS RN: 62287-47-2

neoanhydropodophyllol

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS62287-47-2
  • Purity/Analytical Methods: >99.0%
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62287-47-2 / [(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

Standard CAS: 62287-47-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62287-47-2
Multi CAS
Yes
Molecular Formula
C22H24O7
Molecular Weight
400.400000
Exact Mass
400.152203
InChI
InChI=1S/C22H24O7/c1-24-18-4-11(5-19(25-2)22(18)26-3)20-12-6-16-17(29-10-28-16)7-13(12)21-14(8-23)15(20)9-27-21/h4-7,14-15,20-21,23H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1
InChIKey
GAPFRQMOPFLDIS-YJPXFSGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
103.26
TPSA
75.61

LogP / Solubility

WLOGP
2.88
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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