CAS RN: 1311265-74-3
3-(4-(broMoMethyl)-3-fluorophenyl)-1,2,4-oxadiazole
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1311265-74-3
- Purity/Analytical Methods: >99.0%
1311265-74-3 / 1-bromo-3-cyclopropyl-5-fluorobenzene
Basic Information
CAS
1311265-74-3
Multi CAS
No
Molecular Formula
C9H8BrF
Molecular Weight
215.060000
Exact Mass
213.979340
SMILES
C1CC1C2=CC(=CC(=C2)Br)F
InChI
InChI=1S/C9H8BrF/c10-8-3-7(6-1-2-6)4-9(11)5-8/h3-6H,1-2H2
InChIKey
KKDNDCLSKALKOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.08
TPSA
0.0000
LogP / Solubility
WLOGP
3.47
MLOGP
3.05
XLogP3
3.6
Consensus LogP
3.37
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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