CAS RN: 40899-99-8
2,2′-Biindolyl
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS40899-99-8
- Purity/Analytical Methods: >99.0%
40899-99-8 / 2-(1H-indol-2-yl)-1H-indole
Basic Information
CAS
40899-99-8
Multi CAS
No
Molecular Formula
C16H12N2
Molecular Weight
232.280000
Exact Mass
232.100048
InChI
InChI=1S/C16H12N2/c1-3-7-13-11(5-1)9-15(17-13)16-10-12-6-2-4-8-14(12)18-16/h1-10,17-18H
InChIKey
FFBLFXFOMFDJLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
18
Rotatable bonds
1
H-bond donors
2
Molar refractivity
75.59
TPSA
31.58
LogP / Solubility
WLOGP
4.32
MLOGP
3.8
XLogP3
3.9
Consensus LogP
4.01
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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