CAS RN: 60807-25-2
4-Methoxy-1-Methoxycarbonyl-beta-carboline
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS60807-25-2
- Purity/Analytical Methods: >99.0%
60807-25-2 / methyl 4-methoxy-9H-pyrido[3,4-b]indole-1-carboxylate
Basic Information
CAS
60807-25-2
Multi CAS
No
Molecular Formula
C14H12N2O3
Molecular Weight
256.260000
Exact Mass
256.084792
InChI
InChI=1S/C14H12N2O3/c1-18-10-7-15-13(14(17)19-2)12-11(10)8-5-3-4-6-9(8)16-12/h3-7,16H,1-2H3
InChIKey
WNNUGSXDGKSRRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.49
TPSA
64.21
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 60811-39-4 7-CHLORO-2,3-DIHYDROPYRROLO[2,1-B]QUINAZOLIN-9(1H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60811-39-4.gif)
