CAS RN: 146724-94-9
NOC-18
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS146724-94-9
- Purity/Analytical Methods: >99.0%
146724-94-9 / (Z)-[bis(2-aminoethyl)amino]-hydroxyimino-oxidoazanium
Basic Information
CAS
146724-94-9
Multi CAS
No
Molecular Formula
C4H13N5O2
Molecular Weight
163.180000
Exact Mass
163.106925
SMILES
C(CN(CCN)/[N+](=N/O)/[O-])N
InChI
InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/b9-7-
InChIKey
YNRCBOXEDICOIX-CLFYSBASSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
37.52
TPSA
113.94
LogP / Solubility
WLOGP
-1.53
MLOGP
-1.35
XLogP3
-1.4
Consensus LogP
-1.43
Log S (ESOL)
0.44
Class (ESOL)
Highly soluble
Log S (Ali)
0.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.05
Class (SILICOS-IT)
Very 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)
-4.8
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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