CAS RN: 1256346-34-5
4-Propylcyclohex-1-enylboronic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1256346-34-5
- Purity/Analytical Methods: >99.0%
1256346-34-5 / (4-propylcyclohexen-1-yl)boronic acid
Basic Information
CAS
1256346-34-5
Multi CAS
No
Molecular Formula
C9H17BO2
Molecular Weight
168.040000
Exact Mass
168.132160
SMILES
B(C1=CCC(CC1)CCC)(O)O
InChI
InChI=1S/C9H17BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h6,8,11-12H,2-5,7H2,1H3
InChIKey
NDHAAOSCMLXKIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.52
TPSA
40.46
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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