CAS RN: 155709-40-3
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS155709-40-3
- Purity/Analytical Methods: >99.0%
155709-40-3 / 2-(2-hydroxy-5-prop-2-enylphenyl)-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
Basic Information
CAS
155709-40-3
Multi CAS
No
Molecular Formula
C27H26O3
Molecular Weight
398.500000
Exact Mass
398.188195
SMILES
C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
InChI
InChI=1S/C27H26O3/c1-4-7-18-10-12-26(29)23(14-18)24-16-19(8-5-2)15-22(27(24)30)20-11-13-25(28)21(17-20)9-6-3/h4-6,10-17,28-30H,1-3,7-9H2
InChIKey
FAERQKZGOCHVNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
124.01
TPSA
60.69
LogP / Solubility
WLOGP
6.32
MLOGP
5.59
XLogP3
7.3
Consensus LogP
6.4
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
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)
-0.66
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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