CAS RN: 93673-81-5
5-(2,3-Dihydroxypropyl)-5′-allylbiphenyl-2,2′-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS93673-81-5
- Purity/Analytical Methods: >99.0%
93673-81-5 / 3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
Basic Information
CAS
93673-81-5
Multi CAS
Yes
Molecular Formula
C18H20O4
Molecular Weight
300.300000
Exact Mass
300.136159
InChI
InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2
InChIKey
ORPULAPYNPMMAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
85.91
TPSA
80.92
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
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
3
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![CAS 93677-89-5 4-AMINO-5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/93677-89-5.gif)