CAS RN: 63981-22-6
3-(5-nitrofurfurylideneamino)hydantoic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS63981-22-6
- Purity/Analytical Methods: >99.0%
63981-22-6 / 2-[carbamoyl-[(5-nitrofuran-2-yl)methylideneamino]amino]acetic acid
Basic Information
CAS
63981-22-6
Multi CAS
Yes
Molecular Formula
C8H8N4O6
Molecular Weight
256.170000
Exact Mass
256.044384
InChI
InChI=1S/C8H8N4O6/c9-8(15)11(4-7(13)14)10-3-5-1-2-6(18-5)12(16)17/h1-3H,4H2,(H2,9,15)(H,13,14)/b10-3+
InChIKey
URYZARAFMQWNPZ-XCVCLJGOSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
56.88
TPSA
152.27
LogP / Solubility
WLOGP
-0.01
XLogP3
-0.1
Consensus LogP
-0.04
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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