CAS RN: 630384-36-0
Cyclopropanecarboxylic acid, 1-(4-iodophenyl)-, methyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS630384-36-0
- Purity/Analytical Methods: >99.0%
630384-36-0 / methyl 1-(4-iodophenyl)cyclopropane-1-carboxylate
Basic Information
CAS
630384-36-0
Multi CAS
No
Molecular Formula
C11H11IO2
Molecular Weight
302.110000
Exact Mass
301.980380
InChI
InChI=1S/C11H11IO2/c1-14-10(13)11(6-7-11)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKey
AFNUSZPFMBSKAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.09
TPSA
26.3
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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