CAS RN: 444912-48-5
(R,S)-AM1241
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS444912-48-5
- Purity/Analytical Methods: >99.0%
444912-48-5 / (2-iodo-5-nitrophenyl)-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone
Basic Information
CAS
444912-48-5
Multi CAS
Yes
Molecular Formula
C22H22In3O3
Molecular Weight
503.300000
Exact Mass
503.070590
InChI
InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
InChIKey
ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
121.45
TPSA
68.38
LogP / Solubility
WLOGP
4.87
MLOGP
4.32
XLogP3
4.7
Consensus LogP
4.63
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.33
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
3.5
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