CAS RN: 876938-68-0
5-bromo-2-(cyclopropylmethoxy)benzonitrile
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS876938-68-0
- Purity/Analytical Methods: >99.0%
876938-68-0 / 5-bromo-2-(cyclopropylmethoxy)benzonitrile
Basic Information
CAS
876938-68-0
Multi CAS
No
Molecular Formula
BC11H10ORn
Molecular Weight
252.110000
Exact Mass
250.994580
InChI
InChI=1S/C11H10BrNO/c12-10-3-4-11(9(5-10)6-13)14-7-8-1-2-8/h3-5,8H,1-2,7H2
InChIKey
QXSNUARAOQHPOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
57.08
TPSA
33.02
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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