CAS RN: 1704699-33-1
1704699-33-1
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1704699-33-1
- Purity/Analytical Methods: >99.0%
1704699-33-1 / 2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;hydrochloride
Basic Information
CAS
1704699-33-1
Multi CAS
No
Molecular Formula
C15H12ClN
Molecular Weight
241.710000
Exact Mass
241.065827
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1.Cl
InChI
InChI=1S/C15H11N.ClH/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1;/h1-8,16H,11H2;1H
InChIKey
CCQVLKSMBFKSMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.44
TPSA
12.03
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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