CAS RN: 25683-07-2
pyoluteorin
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS25683-07-2
- Purity/Analytical Methods: >99.0%
25683-07-2 / (4,5-dichloro-1H-pyrrol-2-yl)-(2,6-dihydroxyphenyl)methanone
Basic Information
CAS
25683-07-2
Multi CAS
No
Molecular Formula
C11H7Cl2NO3
Molecular Weight
272.080000
Exact Mass
270.980299
SMILES
C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O
InChI
InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H
InChIKey
JPGWTZORMBTNMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.02
TPSA
73.32
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3.8
Consensus LogP
3.13
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS2568-51-6
- Purity/Analytical method: >99.0%
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