CAS RN: 264144-59-4
CIS-STILBENEBORONIC ACID PINACOL ESTER
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS264144-59-4
- Purity/Analytical Methods: >99.0%
264144-59-4 / 2-(2,2-diphenylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
264144-59-4
Multi CAS
No
Molecular Formula
C20H23BO2
Molecular Weight
306.200000
Exact Mass
306.179110
SMILES
B1(OC(C(O1)(C)C)(C)C)C=C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H23BO2/c1-19(2)20(3,4)23-21(22-19)15-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,1-4H3
InChIKey
YNOMVRSHBGESCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
96.05
TPSA
18.46
LogP / Solubility
WLOGP
4.75
MLOGP
4.19
XLogP3
4.75
Consensus LogP
4.56
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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