CAS RN: 1257078-80-0
2-(4-(benzyloxy)-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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- Product code: starshine_CAS1257078-80-0
- Purity/Analytical Methods: >99.0%
1257078-80-0 / 4,4,5,5-tetramethyl-2-(3-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
Basic Information
CAS
1257078-80-0
Multi CAS
No
Molecular Formula
C20H25BO3
Molecular Weight
324.200000
Exact Mass
324.189675
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OCC3=CC=CC=C3)C
InChI
InChI=1S/C20H25BO3/c1-15-13-17(21-23-19(2,3)20(4,5)24-21)11-12-18(15)22-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKey
OVDZZKAGMVSQSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
97.67
TPSA
27.69
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-1.95
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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