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CAS 2158-10-3 N-OCTYLUREA molecular structure lightbox
CAS RN: 2158-10-3

N-OCTYLUREA

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2158-10-3
  • Purity/Analytical Methods: >99.0%
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2158-10-3 / octylurea

Standard CAS: 2158-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2158-10-3
Multi CAS
No
Molecular Formula
C9H20N2O
Molecular Weight
172.270000
Exact Mass
172.157563
SMILES
CCCCCCCCNC(=O)N
InChI
InChI=1S/C9H20N2O/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)
InChIKey
UBBIDOUCHSVOFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50.96
TPSA
55.12

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
2.4
Consensus LogP
2.06
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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