CAS RN: 10351-88-9
PHYLLANTHIN
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- Product code: starshine_CAS10351-88-9
- Purity/Analytical Methods: >99.0%
10351-88-9 / 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
(2S,3S)-(+)-1,4-Dimethoxy-2,3-diveratrylbutane | CHEBI:182916 | 4-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Basic Information
CAS
10351-88-9
Multi CAS
Yes
Molecular Formula
C24H34O6
Molecular Weight
418.500000
Exact Mass
418.235539
SMILES
COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC
InChI
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
InChIKey
KFLQGJQSLUYUBF-WOJBJXKFSA-N
Synonyms
(2S,3S)-(+)-1,4-Dimethoxy-2,3-diveratrylbutane
CHEBI:182916
4-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
6
Molar refractivity
117.23
TPSA
55.38
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
4.2
Consensus LogP
3.93
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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- CAS RN: 10356-92-0
- Product Code: starshine_CAS10356-92-0
- Purity/Analytical method: >99.0%