CAS RN: 70987-96-1
7,3′,4′-TRI-O-METHYLERIODICTYOL
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS70987-96-1
- Purity/Analytical Methods: >99.0%
70987-96-1 / 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
70987-96-1
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
InChI
InChI=1S/C18H18O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m0/s1
InChIKey
MRFOCZPULZWYTJ-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.52
TPSA
74.22
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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