CAS RN: 1623144-99-9
methyl (2S,3R)-3-cyclopropyl-3-(3-hydroxy-4-iodophenyl)-2-methylpropanoate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250506 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1623144-99-9
- Purity/Analytical Methods: >99.0%
1623144-99-9 / methyl (2S,3R)-3-cyclopropyl-3-(3-hydroxy-4-iodophenyl)-2-methylpropanoate
Basic Information
CAS
1623144-99-9
Multi CAS
No
Molecular Formula
C14H17IO3
Molecular Weight
360.190000
Exact Mass
360.022240
SMILES
C[C@@H]([C@@H](C1CC1)C2=CC(=C(C=C2)I)O)C(=O)OC
InChI
InChI=1S/C14H17IO3/c1-8(14(17)18-2)13(9-3-4-9)10-5-6-11(15)12(16)7-10/h5-9,13,16H,3-4H2,1-2H3/t8-,13-/m0/s1
InChIKey
HWFZJVKCYBZMEL-SDBXPKJASA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.47
TPSA
46.53
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
3.8
Consensus LogP
3.34
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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