CAS RN: 1775-86-6
2,3,4,4a,9,9a-hexahydro-1H-carbazole
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1775-86-6
- Purity/Analytical Methods: >99.0%
1775-86-6 / 2,3,4,4a,9,9a-hexahydro-1H-carbazole
Basic Information
CAS
1775-86-6
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
C1CCC2C(C1)C3=CC=CC=C3N2
InChI
InChI=1S/C12H15N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,10,12-13H,2,4,6,8H2
InChIKey
HYKFPJAARRNNRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.06
TPSA
12.03
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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