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CAS 139726-30-0 Isodunnial molecular structure lightbox
CAS RN: 139726-30-0

Isodunnial

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Batchno.20250910 5mg Out of stock Inquiry
  • Product code: starshine_CAS139726-30-0
  • Purity/Analytical Methods: >99.0%
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139726-30-0 / 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol

Standard CAS: 139726-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139726-30-0
Multi CAS
No
Molecular Formula
C27H26O3
Molecular Weight
398.500000
Exact Mass
398.188195
SMILES
C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
InChI
InChI=1S/C27H26O3/c1-4-7-19-10-13-22(14-11-19)30-26-18-21(9-6-3)17-24(27(26)29)23-16-20(8-5-2)12-15-25(23)28/h4-6,10-18,28-29H,1-3,7-9H2
InChIKey
HFHHTRIAKONNBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
123.43
TPSA
49.69

LogP / Solubility

WLOGP
6.74
MLOGP
5.96
XLogP3
7.6
Consensus LogP
6.77
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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