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CAS 1428243-28-0 1428243-28-0 molecular structure lightbox
CAS RN: 1428243-28-0

1428243-28-0

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Batchno.20250320 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1428243-28-0
  • Purity/Analytical Methods: >99.0%
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1428243-28-0 / 12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

Standard CAS: 1428243-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1428243-28-0
Multi CAS
No
Molecular Formula
C21H23N5O2S
Molecular Weight
409.500000
Exact Mass
409.157246
SMILES
CC[C@@H]1CNC[C@@H]1C2=CN=C3N2C4=C(N=C3)N(C=C4)S(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C21H23N5O2S/c1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKey
VJDVHRAORKIHCS-WBVHZDCISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
111.64
TPSA
81.29

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
3.4
Consensus LogP
2.98
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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