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CAS 1877243-60-1 AB-FUBINACA metabolite 3 (CRM) molecular structure lightbox
CAS RN: 1877243-60-1

AB-FUBINACA metabolite 3 (CRM)

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Batchno.20260519 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1877243-60-1
  • Purity/Analytical Methods: >99.0%
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1877243-60-1 / (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoic acid

Standard CAS: 1877243-60-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1877243-60-1
Multi CAS
No
Molecular Formula
C20H20FN3O3
Molecular Weight
369.400000
Exact Mass
369.148870
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H20FN3O3/c1-12(2)17(20(26)27)22-19(25)18-15-5-3-4-6-16(15)24(23-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m0/s1
InChIKey
XWTKFXNTAUXIRK-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.96
TPSA
84.22

LogP / Solubility

WLOGP
3.06
MLOGP
2.72
XLogP3
3.8
Consensus LogP
3.19
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P261, P271, P304+P340, P319, P403+P233, P405, and P501

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