CAS RN: 122955-13-9
XE 991 dihydrochloride
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS122955-13-9
- Purity/Analytical Methods: >99.0%
122955-13-9 / 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride
Basic Information
CAS
122955-13-9
Multi CAS
No
Molecular Formula
C26H22Cl2N2O
Molecular Weight
449.400000
Exact Mass
448.110919
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
InChI
InChI=1S/C26H20N2O.2ClH/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25;;/h1-16H,17-18H2;2*1H
InChIKey
WOGWMARIFDNZON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
127.47
TPSA
42.85
LogP / Solubility
WLOGP
5.64
MLOGP
4.99
XLogP3
5.64
Consensus LogP
5.42
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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