CAS RN: 145265-02-7
(+)-Secoisolariciresinol
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS145265-02-7
- Purity/Analytical Methods: >99.0%
145265-02-7 / (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Basic Information
CAS
145265-02-7
Multi CAS
No
Molecular Formula
C20H26O6
Molecular Weight
362.400000
Exact Mass
362.172939
SMILES
COC1=C(C=CC(=C1)C[C@H](CO)[C@H](CC2=CC(=C(C=C2)O)OC)CO)O
InChI
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKey
PUETUDUXMCLALY-HZPDHXFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.88
TPSA
99.38
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-3.43
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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