CAS RN: 3811-15-2
Picropodophyllol
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS3811-15-2
- Purity/Analytical Methods: >99.0%
3811-15-2 / 6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
Basic Information
CAS
3811-15-2
Multi CAS
Yes
Molecular Formula
C22H26O8
Molecular Weight
418.400000
Exact Mass
418.162768
InChI
InChI=1S/C22H26O8/c1-26-18-4-11(5-19(27-2)22(18)28-3)20-12-6-16-17(30-10-29-16)7-13(12)21(25)15(9-24)14(20)8-23/h4-7,14-15,20-21,23-25H,8-10H2,1-3H3
InChIKey
HNOIIHCYJKCZRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
106.62
TPSA
106.84
LogP / Solubility
WLOGP
1.84
MLOGP
1.64
XLogP3
2
Consensus LogP
1.83
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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