CAS RN: 377081-94-2
5-(phosphonomethyl)isophthalic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS377081-94-2
- Purity/Analytical Methods: >99.0%
377081-94-2 / 5-(phosphonomethyl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
377081-94-2
Multi CAS
No
Molecular Formula
C9H9O7P
Molecular Weight
260.140000
Exact Mass
260.008590
InChI
InChI=1S/C9H9O7P/c10-8(11)6-1-5(4-17(14,15)16)2-7(3-6)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)(H2,14,15,16)
InChIKey
ATEDZEYFTCGZFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
4
Molar refractivity
56.11
TPSA
132.13
LogP / Solubility
WLOGP
0.76
MLOGP
0.68
XLogP3
-1.1
Consensus LogP
0.11
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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