CAS RN: 338455-12-2
3-benzyloxy-5-hydroxy-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.20250117 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927134
338455-12-2 / methyl 3-hydroxy-4-iodo-5-phenylmethoxybenzoate
Basic Information
CAS
338455-12-2
Multi CAS
No
Molecular Formula
C15H13IO4
Molecular Weight
384.160000
Exact Mass
383.985860
InChI
InChI=1S/C15H13IO4/c1-19-15(18)11-7-12(17)14(16)13(8-11)20-9-10-5-3-2-4-6-10/h2-8,17H,9H2,1H3
InChIKey
BYBCMURVISEACZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.94
TPSA
55.76
LogP / Solubility
WLOGP
3.36
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
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
1.5
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