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CAS 1890250-14-2 5-fluoro AMB metabolite 2 molecular structure lightbox
CAS RN: 1890250-14-2

5-fluoro AMB metabolite 2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1890250-14-2
  • Purity/Analytical Methods: >99.0%
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1890250-14-2 / methyl (2S)-2-[[1-(5-hydroxypentyl)indazole-3-carbonyl]amino]-3-methylbutanoate

Standard CAS: 1890250-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890250-14-2
Multi CAS
No
Molecular Formula
C19H27N3O4
Molecular Weight
361.400000
Exact Mass
361.200156
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCO
InChI
InChI=1S/C19H27N3O4/c1-13(2)16(19(25)26-3)20-18(24)17-14-9-5-6-10-15(14)22(21-17)11-7-4-8-12-23/h5-6,9-10,13,16,23H,4,7-8,11-12H2,1-3H3,(H,20,24)/t16-/m0/s1
InChIKey
HYDHCGXHDBEZCS-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.78
TPSA
93.45

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.8
Consensus LogP
2.27
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-3.42

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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