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CAS 17878-69-2 O-METHYLSTERIGMATOCYSTIN molecular structure lightbox
CAS RN: 17878-69-2

O-METHYLSTERIGMATOCYSTIN

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Batchno.20250512 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17878-69-2
  • Purity/Analytical Methods: >99.0%
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17878-69-2 / (3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-13-one

Standard CAS: 17878-69-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17878-69-2
Multi CAS
No
Molecular Formula
C19H14O6
Molecular Weight
338.300000
Exact Mass
338.079038
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC
InChI
InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1
InChIKey
JKUJKKGMOZDDJV-ZRNGKTOUSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
90.48
TPSA
67.13

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-2.43

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
4.5

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