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CAS 34209-69-3 Trachelogenin molecular structure lightbox
CAS RN: 34209-69-3

Trachelogenin

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  • Product code: starshine_CAS34209-69-3
  • Purity/Analytical Methods: >99.0%
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34209-69-3 / (3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Standard CAS: 34209-69-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34209-69-3
Multi CAS
Yes
Molecular Formula
C21H24O7
Molecular Weight
388.400000
Exact Mass
388.152203
InChI
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
InChIKey
YFVZKLQNMNKWSB-BTYIYWSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
101.01
TPSA
94.45

LogP / Solubility

WLOGP
2.11
MLOGP
1.88
XLogP3
2.8
Consensus LogP
2.26
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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