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CAS 1245792-67-9 BCI-215 molecular structure lightbox
CAS RN: 1245792-67-9

BCI-215

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Batchno.20251120 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1245792-67-9
  • Purity/Analytical Methods: >99.0%
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1245792-67-9 / (2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one

Standard CAS: 1245792-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245792-67-9
Multi CAS
No
Molecular Formula
C22H22BrNO
Molecular Weight
396.300000
Exact Mass
395.088480
SMILES
C1CCC(CC1)NC\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4
InChI
InChI=1S/C22H22BrNO/c23-16-11-12-18-19(14-16)21(24-17-9-5-2-6-10-17)20(22(18)25)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17,21,24H,2,5-6,9-10H2/b20-13+
InChIKey
JGWQWVVSCQBAFC-DEDYPNTBSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
105.64
TPSA
29.1

LogP / Solubility

WLOGP
5.69
MLOGP
5.03
XLogP3
5.4
Consensus LogP
5.37
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.1

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
3.5

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