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CAS 54749-91-6 N-Denitroso-N’-nitroso LoMustine molecular structure lightbox
CAS RN: 54749-91-6

N-Denitroso-N’-nitroso LoMustine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260120 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS54749-91-6
  • Purity/Analytical Methods: >99.0%
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54749-91-6 / 3-(2-chloroethyl)-1-cyclohexyl-1-nitrosourea

Standard CAS: 54749-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54749-91-6
Multi CAS
No
Molecular Formula
C9H16CLN3O2
Molecular Weight
233.690000
Exact Mass
233.093105
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-11-9(14)13(12-15)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey
IGMMTYZWNUSEEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.63
TPSA
61.77

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.2
Consensus LogP
2.14
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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