CAS RN: 109471-13-8
3′-Methyl-4-O-Methylhelichrysetin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS109471-13-8
- Purity/Analytical Methods: >99.0%
109471-13-8 / (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
3'-Methyl-4-O-methylhelichrysetin | 3/'-Methyl-4-O-Methylhelichrysetin | (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Basic Information
CAS
109471-13-8
Multi CAS
Yes
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
SMILES
CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C18H18O5/c1-11-15(20)10-16(23-3)17(18(11)21)14(19)9-6-12-4-7-13(22-2)8-5-12/h4-10,20-21H,1-3H3/b9-6+
InChIKey
OVJIHSNZSOFRQU-RMKNXTFCSA-N
Synonyms
3'-Methyl-4-O-methylhelichrysetin
3/'-Methyl-4-O-Methylhelichrysetin
(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
AKOS040761106
FS-8719
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.42
TPSA
75.99
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.8
Consensus LogP
3.35
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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