CAS RN: 338455-13-3
3-benzyloxy-5-ethoxy-4-iodo-benzoic acid methyl ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927135
338455-13-3 / methyl 3-ethoxy-4-iodo-5-phenylmethoxybenzoate
Basic Information
CAS
338455-13-3
Multi CAS
No
Molecular Formula
C17H17IO4
Molecular Weight
412.220000
Exact Mass
412.017160
InChI
InChI=1S/C17H17IO4/c1-3-21-14-9-13(17(19)20-2)10-15(16(14)18)22-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKey
GZXPSRAZTUYQBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
92.44
TPSA
44.76
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
4.2
Consensus LogP
3.95
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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