CAS RN: 2222401-82-1
2222401-82-1
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS2222401-82-1
- Purity/Analytical Methods: >99.0%
2222401-82-1 / 2-(4-phenoxyphenyl)-1,3,2-dioxaborinane
Basic Information
CAS
2222401-82-1
Multi CAS
No
Molecular Formula
C15H15BO3
Molecular Weight
254.090000
Exact Mass
254.111425
SMILES
B1(OCCCO1)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C15H15BO3/c1-2-5-14(6-3-1)19-15-9-7-13(8-10-15)16-17-11-4-12-18-16/h1-3,5-10H,4,11-12H2
InChIKey
DDCDBHNDJPVZTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
74.87
TPSA
27.69
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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