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CAS 844639-57-2 (+)-3-[[(4-FLUOROPHENYL)SULFONYL]METHYLAMINO]-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-ACETIC ACID molecular structure lightbox
CAS RN: 844639-57-2

(+)-3-[[(4-FLUOROPHENYL)SULFONYL]METHYLAMINO]-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-ACETIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS844639-57-2
  • Purity/Analytical Methods: >99.0%
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844639-57-2 / 2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

Standard CAS: 844639-57-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
844639-57-2
Multi CAS
Yes
Molecular Formula
C21FH21N2O4S
Molecular Weight
416.500000
Exact Mass
416.120606
InChI
InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)
InChIKey
CANCTKXGRVNXFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.74
TPSA
79.61

LogP / Solubility

WLOGP
3.04
MLOGP
2.7
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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