CAS RN: 1150114-41-2
6-Methyl-2-(1-phenylvinyl)-1,3,6,2-dioxazaborocane
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- Product code: starshine_CAS1150114-41-2
- Purity/Analytical Methods: >99.0%
1150114-41-2 / 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane
6-METHYL-2-(1-PHENYLVINYL)-1,3,6,2-DIOXAZABOROCANE | 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane | MFCD11855839
Basic Information
CAS
1150114-41-2
Multi CAS
No
Molecular Formula
C13H18BNO2
Molecular Weight
231.100000
Exact Mass
231.143059
SMILES
B1(OCCN(CCO1)C)C(=C)C2=CC=CC=C2
InChI
InChI=1S/C13H18BNO2/c1-12(13-6-4-3-5-7-13)14-16-10-8-15(2)9-11-17-14/h3-7H,1,8-11H2,2H3
InChIKey
QWPFMUGPSYWPFD-UHFFFAOYSA-N
Synonyms
6-METHYL-2-(1-PHENYLVINYL)-1,3,6,2-DIOXAZABOROCANE
6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane
MFCD11855839
4H-1,3,6,2-Dioxazaborocine, tetrahydro-6-methyl-2-(1-phenylethenyl)-
DTXSID90674916
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.63
TPSA
21.7
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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