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CAS 1390654-28-0 KRN2 molecular structure lightbox
CAS RN: 1390654-28-0

KRN2

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Batchno.20251214 5mg / 10mg / 25mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1390654-28-0
  • Purity/Analytical Methods: >99.0%
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1390654-28-0 / 21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide

Standard CAS: 1390654-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1390654-28-0
Multi CAS
No
Molecular Formula
C27H23BrFNO4
Molecular Weight
524.400000
Exact Mass
523.079450
SMILES
COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CC6=CC=CC=C6F)OC.[Br-]
InChI
InChI=1S/C27H23FNO4.BrH/c1-30-23-8-7-18-20(11-17-5-3-4-6-22(17)28)26-19-13-25-24(32-15-33-25)12-16(19)9-10-29(26)14-21(18)27(23)31-2;/h3-8,12-14H,9-11,15H2,1-2H3;1H/q+1;/p-1
InChIKey
UMRLOOJWWLJVCD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
121.72
TPSA
40.8

LogP / Solubility

WLOGP
1.83
MLOGP
1.65
XLogP3
1.83
Consensus LogP
1.77
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62

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
4

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