CAS RN: 101-29-1
3,5-DIIODO-4-PYRIDONE-1-ACETIC ACID
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- Product code: starshine_CAS101-29-1
- Purity/Analytical Methods: >99.0%
101-29-1 / 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetic acid
Pelvirinic acid | Umbradilic acid | Diodone acid
Basic Information
CAS
101-29-1
Multi CAS
Yes
Molecular Formula
C7H5I2NO3
Molecular Weight
404.930000
Exact Mass
404.835890
SMILES
C1=C(C(=O)C(=CN1CC(=O)O)I)I
InChI
InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
InChIKey
PVBALTLWZVEAIO-UHFFFAOYSA-N
Synonyms
Pelvirinic acid
Umbradilic acid
Diodone acid
1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-
NLX9TZ649P
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.77
TPSA
59.3
LogP / Solubility
WLOGP
1.14
MLOGP
1.03
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
