![CAS 181525-38-2 3-(2-Hydroxyethyl)-9-hydroxy-2-Methyl-4H-pyrido[1,2-a]pyriMidin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/181525-38-2.gif)
CAS RN: 181525-38-2
3-(2-Hydroxyethyl)-9-hydroxy-2-Methyl-4H-pyrido[1,2-a]pyriMidin-4-one
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS181525-38-2
- Purity/Analytical Methods: >99.0%
181525-38-2 / 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
Basic Information
CAS
181525-38-2
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
CC1=C(C(=O)N2C=CC=C(C2=N1)O)CCO
InChI
InChI=1S/C11H12N2O3/c1-7-8(4-6-14)11(16)13-5-2-3-9(15)10(13)12-7/h2-3,5,14-15H,4,6H2,1H3
InChIKey
GNJWAVGJDQQQSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
58.65
TPSA
74.83
LogP / Solubility
WLOGP
0.24
MLOGP
0.22
XLogP3
-0.1
Consensus LogP
0.12
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, and P501
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