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CAS 133401-09-9 Aflavazole molecular structure lightbox
CAS RN: 133401-09-9

Aflavazole

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Batchno.20260612 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS133401-09-9
  • Purity/Analytical Methods: >99.0%
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133401-09-9 / (2S,3R,5R,6S,7R,10S,11S)-3,6,7,15-tetramethyl-18-azahexacyclo[12.11.0.02,11.06,11.017,25.019,24]pentacosa-1(14),15,17(25),19,21,23-hexaene-5,10-diol

Standard CAS: 133401-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133401-09-9
Multi CAS
No
Molecular Formula
C28H35NO2
Molecular Weight
417.600000
Exact Mass
417.266779
SMILES
C[C@@H]1CC[C@@H]([C@]23[C@]1([C@@H](C[C@H]([C@H]2C4=C(CC3)C(=CC5=C4C6=CC=CC=C6N5)C)C)O)C)O
InChI
InChI=1S/C28H35NO2/c1-15-13-21-24(19-7-5-6-8-20(19)29-21)25-18(15)11-12-28-22(30)10-9-17(3)27(28,4)23(31)14-16(2)26(25)28/h5-8,13,16-17,22-23,26,29-31H,9-12,14H2,1-4H3/t16-,17-,22+,23-,26+,27-,28+/m1/s1
InChIKey
CXQOHHTZVIKVEM-KOOUEZQKSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
13
Fraction Csp3
0.57
H-bond acceptors
2
H-bond donors
3
Molar refractivity
126.34
TPSA
56.25

LogP / Solubility

WLOGP
5.84
MLOGP
5.17
XLogP3
5.9
Consensus LogP
5.64
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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