CAS RN: 17999-93-8
1,1′-Biisoquinoline
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB891505
17999-93-8 / 1-isoquinolin-1-ylisoquinoline
Basic Information
CAS
17999-93-8
Multi CAS
No
Molecular Formula
C18H12N2
Molecular Weight
256.300000
Exact Mass
256.100048
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-19-17(15)18-16-8-4-2-6-14(16)10-12-20-18/h1-12H
InChIKey
MVVRNAUFPUDQIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
20
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
82.48
TPSA
25.78
LogP / Solubility
WLOGP
4.45
MLOGP
3.92
XLogP3
4
Consensus LogP
4.12
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 179003-10-2 4-[3-(METHOXYCARBONYL)PHENYL]-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179003-10-2.gif)
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