CAS RN: 34444-37-6
(-)-NORTRACHELOGENIN
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS34444-37-6
- Purity/Analytical Methods: >99.0%
34444-37-6 / 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Basic Information
CAS
34444-37-6
Multi CAS
Yes
Molecular Formula
C20H22O7
Molecular Weight
374.400000
Exact Mass
374.136553
InChI
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
InChIKey
ZITBJWXLODLDRH-XOBRGWDASA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
96.12
TPSA
105.45
LogP / Solubility
WLOGP
1.8
MLOGP
1.61
XLogP3
2.5
Consensus LogP
1.97
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
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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