![CAS 1221973-02-9 2,6-bis[(4S,5S)-4,5-dihydro-4,5-diphenyl-1H-imidazol-2-yl]-Pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221973-02-9.gif)
CAS RN: 1221973-02-9
2,6-bis[(4S,5S)-4,5-dihydro-4,5-diphenyl-1H-imidazol-2-yl]-Pyridine
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- Product code: starshine_CAS1221973-02-9
- Purity/Analytical Methods: >99.0%
1221973-02-9 / 2,6-bis[(4S,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]pyridine
Basic Information
CAS
1221973-02-9
Multi CAS
No
Molecular Formula
C35H29N5
Molecular Weight
519.600000
Exact Mass
519.242296
SMILES
C1=CC=C(C=C1)[C@H]2[C@@H](N=C(N2)C3=NC(=CC=C3)C4=N[C@H]([C@@H](N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C35H29N5/c1-5-14-24(15-6-1)30-31(25-16-7-2-8-17-25)38-34(37-30)28-22-13-23-29(36-28)35-39-32(26-18-9-3-10-19-26)33(40-35)27-20-11-4-12-21-27/h1-23,30-33H,(H,37,38)(H,39,40)/t30-,31-,32-,33-/m0/s1
InChIKey
APPVMXCHSLHBIP-YRCZKMHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
30
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
160.31
TPSA
61.67
LogP / Solubility
WLOGP
6.75
MLOGP
5.98
XLogP3
5.9
Consensus LogP
6.21
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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