CAS RN: 2067-80-3
UREA-15N2
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS2067-80-3
- Purity/Analytical Methods: >99.0%
2067-80-3 / bis(15N)(azanyl)methanone
Basic Information
CAS
2067-80-3
Multi CAS
No
Molecular Formula
CH4N2O
Molecular Weight
62.042000
Exact Mass
62.026433
SMILES
C(=O)([15NH2])[15NH2]
InChI
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i2+1,3+1
InChIKey
XSQUKJJJFZCRTK-SUEIGJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
13.77
TPSA
69.11
LogP / Solubility
WLOGP
-0.98
MLOGP
-0.88
XLogP3
-1.4
Consensus LogP
-1.09
Log S (ESOL)
0.4
Class (ESOL)
Highly soluble
Log S (Ali)
0.65
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.76
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
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