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CAS 1078723-14-4 Isoeleutherin molecular structure lightbox
CAS RN: 1078723-14-4

Isoeleutherin

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  • Product code: starshine_CAS1078723-14-4
  • Purity/Analytical Methods: >99.0%
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1078723-14-4 / (1S,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

Standard CAS: 1078723-14-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1078723-14-4
Multi CAS
Yes
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
SMILES
C[C@H]1CC2=C([C@@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
InChI
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9-/m0/s1
InChIKey
IAJIIJBMBCZPSW-IUCAKERBSA-N
Synonyms
9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.31
TPSA
52.6

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2
Consensus LogP
2.28
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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