CAS RN: 20347-65-3
L-BORNYL ACETATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS20347-65-3
- Purity/Analytical Methods: >99.0%
20347-65-3 / [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Basic Information
CAS
20347-65-3
Multi CAS
No
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
SMILES
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C
InChI
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
InChIKey
KGEKLUUHTZCSIP-SCVCMEIPSA-N
Physical Properties
Density
0.981-0.985
Physical Description
Colourless liquid, semicrystaline mass to white crystaline solid; Sweet herbaceous, piney aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.78
TPSA
26.3
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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