CAS RN: 135897-06-2
SB218078
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- Product code: starshine_CAS135897-06-2
- Purity/Analytical Methods: >99.0%
135897-06-2 / 28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
Basic Information
CAS
135897-06-2
Multi CAS
No
Molecular Formula
C24H15N3O3
Molecular Weight
393.400000
Exact Mass
393.111341
SMILES
C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C1O2)C7=C53)C(=O)NC6=O
InChI
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
InChIKey
OTPNDVKVEAIXTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
20
Fraction Csp3
0.17
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.64
TPSA
65.26
LogP / Solubility
WLOGP
4.61
MLOGP
4.08
XLogP3
3.8
Consensus LogP
4.16
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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