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CAS 140686-92-6 N 563 molecular structure lightbox
CAS RN: 140686-92-6

N 563

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS140686-92-6
  • Purity/Analytical Methods: >99.0%
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140686-92-6 / 3-[[4-[7-(hydrazinylmethylideneamino)heptanoylamino]-3-hydroxybutanoyl]amino]propanoic acid

Standard CAS: 140686-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140686-92-6
Multi CAS
No
Molecular Formula
C15H29N5O5
Molecular Weight
359.420000
Exact Mass
359.216869
SMILES
C(CCCN=CNN)CCC(=O)NCC(CC(=O)NCCC(=O)O)O
InChI
InChI=1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19)
InChIKey
IFBKFXWWJPFRDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.73
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
6
Molar refractivity
92.66
TPSA
166.14

LogP / Solubility

WLOGP
-1.11
MLOGP
-0.96
XLogP3
-4.4
Consensus LogP
-2.16
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.7

Drug-likeness / Medicinal Chemistry

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

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