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CAS 1245526-82-2 Glucocorticoid receptor agonist molecular structure lightbox
CAS RN: 1245526-82-2

Glucocorticoid receptor agonist

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Batchno.20260510 1mg In stock Inquiry
  • Product code: starshine_CAS1245526-82-2
  • Purity/Analytical Methods: >99.0%
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1245526-82-2 / 4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol

Standard CAS: 1245526-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245526-82-2
Multi CAS
No
Molecular Formula
C20H20F4N2O2
Molecular Weight
396.400000
Exact Mass
396.146091
SMILES
CC(C)(C[C@@](CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O
InChI
InChI=1S/C20H20F4N2O2/c1-18(2,15-8-13(21)3-4-17(15)27)11-19(28,20(22,23)24)9-14-7-12-5-6-25-10-16(12)26-14/h3-8,10,26-28H,9,11H2,1-2H3/t19-/m0/s1
InChIKey
JFUAWXPBHXKZGA-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
96.51
TPSA
69.14

LogP / Solubility

WLOGP
4.61
MLOGP
4.08
XLogP3
4.5
Consensus LogP
4.4
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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