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CAS 181953-60-6 3-(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-trifluoromethyl-phenyl)-propanoic acid molecular structure lightbox
CAS RN: 181953-60-6

3-(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-trifluoromethyl-phenyl)-propanoic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250111 100mg In stock Shanghai Inquiry
Batchno.20251010 100mg / 250mg / 1g / 10g Out of stock 5-7 business days Inquiry
Batchno.20250918 1g In stock Shanghai Inquiry
Batchno.20251120 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS181953-60-6
  • Purity/Analytical Methods: >99.0%
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181953-60-6 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 181953-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181953-60-6
Multi CAS
No
Molecular Formula
C25H20F3NO4
Molecular Weight
455.400000
Exact Mass
455.134443
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)O)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)22(13-23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)
InChIKey
YOGSOMNKKBEWAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.64
TPSA
75.63

LogP / Solubility

WLOGP
5.76
MLOGP
5.1
XLogP3
5
Consensus LogP
5.29
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
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)
-1.41

Drug-likeness / Medicinal Chemistry

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

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