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CAS 1392102-38-3 (S)-3,10-dibromo-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole molecular structure lightbox
CAS RN: 1392102-38-3

(S)-3,10-dibromo-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole

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Batchno.20251026 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1392102-38-3
  • Purity/Analytical Methods: >99.0%
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1392102-38-3 / (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine

Standard CAS: 1392102-38-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1392102-38-3
Multi CAS
No
Molecular Formula
C21H13Br2NO
Molecular Weight
455.100000
Exact Mass
454.934340
SMILES
C1=CC=C(C=C1)[C@H]2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
InChI
InChI=1S/C21H13Br2NO/c22-15-7-9-18-14(10-15)11-19-17-8-6-16(23)12-20(17)25-21(24(18)19)13-4-2-1-3-5-13/h1-12,21H/t21-/m0/s1
InChIKey
KPQPIDWSRMFMHO-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
107.98
TPSA
14.16

LogP / Solubility

WLOGP
6.77
MLOGP
5.99
XLogP3
6.5
Consensus LogP
6.42
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
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)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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