CAS RN: 1245505-23-0
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1245505-23-0
- Purity/Analytical Methods: >99.0%
1245505-23-0 / 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
Basic Information
CAS
1245505-23-0
Multi CAS
No
Molecular Formula
C17H27BN2O2
Molecular Weight
302.200000
Exact Mass
302.216558
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCNCC3
InChI
InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-20-11-9-19-10-12-20/h5-8,19H,9-13H2,1-4H3
InChIKey
YDTPVWQNUYEICI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.3
TPSA
33.73
LogP / Solubility
WLOGP
1.39
MLOGP
1.24
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
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
2.5
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