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CAS 1890250-21-1 5-fluoro AMB metabolite 3 molecular structure lightbox
CAS RN: 1890250-21-1

5-fluoro AMB metabolite 3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1890250-21-1
  • Purity/Analytical Methods: >99.0%
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1890250-21-1 / 5-[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]pentanoic acid

Standard CAS: 1890250-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890250-21-1
Multi CAS
No
Molecular Formula
C19H25N3O5
Molecular Weight
375.400000
Exact Mass
375.179421
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O
InChI
InChI=1S/C19H25N3O5/c1-12(2)16(19(26)27-3)20-18(25)17-13-8-4-5-9-14(13)22(21-17)11-7-6-10-15(23)24/h4-5,8-9,12,16H,6-7,10-11H2,1-3H3,(H,20,25)(H,23,24)/t16-/m0/s1
InChIKey
PHUYBCJFBMJODK-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.33
TPSA
110.52

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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