CAS RN: 3449-49-8
6-METHOXY-2,3,4,9-TETRAHYDRO-CARBAZOL-1-ONE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS3449-49-8
- Purity/Analytical Methods: >99.0%
3449-49-8 / 6-methoxy-2,3,4,9-tetrahydrocarbazol-1-one
Basic Information
CAS
3449-49-8
Multi CAS
No
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
InChI
InChI=1S/C13H13NO2/c1-16-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
InChIKey
JEPVUVSCDRJVCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.12
TPSA
42.09
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
