CAS RN: 85134-98-1
(+)-B-METHOXYDIISOPINOCAMPHEYLBORANE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS85134-98-1
- Purity/Analytical Methods: >99.0%
85134-98-1 / methoxy-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
Basic Information
CAS
85134-98-1
Multi CAS
Yes
Molecular Formula
BC21H37O
Molecular Weight
316.300000
Exact Mass
316.293746
InChI
InChI=1S/C21H37BO/c1-12-16-8-14(20(16,3)4)10-18(12)22(23-7)19-11-15-9-17(13(19)2)21(15,5)6/h12-19H,8-11H2,1-7H3/t12-,13-,14-,15-,16+,17+,18-,19-/m0/s1
InChIKey
IAQXEQYLQNNXJC-BAMGFKBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
98.58
TPSA
9.23
LogP / Solubility
WLOGP
5.77
MLOGP
5.09
XLogP3
5.77
Consensus LogP
5.54
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.55
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
10
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