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CAS 104778-16-7 4-O-Methylsappanol molecular structure lightbox
CAS RN: 104778-16-7

4-O-Methylsappanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104778-16-7
  • Purity/Analytical Methods: >99.0%
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104778-16-7 / (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol

EEA77816

Standard CAS: 104778-16-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104778-16-7
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
SMILES
CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1
InChIKey
HHDPKXQKOWHDNA-DLBZAZTESA-N
Synonyms
EEA77816

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
81.78
TPSA
99.38

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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