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CAS 10122-95-9 Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaen-5-amine molecular structure lightbox
CAS RN: 10122-95-9

Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaen-5-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250928 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10122-95-9
  • Purity/Analytical Methods: >99.0%
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10122-95-9 / tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine

Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaen-5-amine | Tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaen-5-amine | DTXSID30143792

Standard CAS: 10122-95-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10122-95-9
Multi CAS
No
Molecular Formula
C16H17N
Molecular Weight
223.310000
Exact Mass
223.136100
SMILES
C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)N
InChI
InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2
InChIKey
BPBOJZFNHXUUNG-UHFFFAOYSA-N
Synonyms
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaen-5-amine Tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaen-5-amine DTXSID30143792 RefChem:386021 DTXCID1066283

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.11
TPSA
26.02

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3.8
Consensus LogP
3.24
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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