Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
18655-47-5 / methanetricarbaldehyde
Basic Information
CAS
18655-47-5
Multi CAS
No
Molecular Formula
C4H4O3
Molecular Weight
100.070000
Exact Mass
100.016044
SMILES
C(=O)C(C=O)C=O
InChI
InChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-4H
InChIKey
WRWNFZAKUHZONV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
21.68
TPSA
51.21
LogP / Solubility
WLOGP
-0.8
MLOGP
-0.72
XLogP3
-0.9
Consensus LogP
-0.81
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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