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CAS 130493-03-7 bimoclomol molecular structure lightbox
CAS RN: 130493-03-7

bimoclomol

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Batchno.20250605 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130493-03-7
  • Purity/Analytical Methods: >99.0%
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130493-03-7 / (3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride

Standard CAS: 130493-03-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130493-03-7
Multi CAS
No
Molecular Formula
C14H20ClN3O2
Molecular Weight
297.780000
Exact Mass
297.124405
SMILES
C1CCN(CC1)CC(CO/N=C(/C2=CN=CC=C2)\Cl)O
InChI
InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-
InChIKey
NMOVJBAGBXIKCG-VKAVYKQESA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.88
TPSA
57.95

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
2.2
Consensus LogP
1.9
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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