CAS RN: 146672-58-4
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS146672-58-4
- Purity/Analytical Methods: >99.0%
146672-58-4 / (Z)-[3-aminopropyl(propyl)amino]-hydroxyimino-oxidoazanium
Basic Information
CAS
146672-58-4
Multi CAS
No
Molecular Formula
C6H16N4O2
Molecular Weight
176.220000
Exact Mass
176.127326
SMILES
CCCN(CCCN)/[N+](=N/O)/[O-]
InChI
InChI=1S/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/b10-8+
InChIKey
QODRTFHTYGHQMT-CSKARUKUSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.38
TPSA
87.92
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
XLogP3
0.8
Consensus LogP
0.46
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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