CAS RN: 25383-06-6
cis-propenylphosphonic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS25383-06-6
- Purity/Analytical Methods: >99.0%
25383-06-6 / prop-1-enylphosphonic acid
Basic Information
CAS
25383-06-6
Multi CAS
No
Molecular Formula
C3H7O3P
Molecular Weight
122.060000
Exact Mass
122.013281
SMILES
CC=CP(=O)(O)O
InChI
InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2-3H,1H3,(H2,4,5,6)
InChIKey
XWCIXXXLOAAWPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
26.86
TPSA
57.53
LogP / Solubility
WLOGP
0.7
MLOGP
0.6
XLogP3
-0.9
Consensus LogP
0.13
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-2.97
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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