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CAS 115344-47-3 SIGUAZODAN molecular structure lightbox
CAS RN: 115344-47-3

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  • Product code: starshine_CAS115344-47-3
  • Purity/Analytical Methods: >99.0%
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115344-47-3 / 1-cyano-2-methyl-3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine

Siguazodan | SKF 94836 | SKF-94836

Standard CAS: 115344-47-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115344-47-3
Multi CAS
Yes
Molecular Formula
C14H16N6O
Molecular Weight
284.320000
Exact Mass
284.138559
SMILES
CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N
InChI
InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)
InChIKey
NUHPODZZKHQQET-UHFFFAOYSA-N
Synonyms
Siguazodan SKF 94836 SKF-94836 SK&F 94836 5E4UI00UQJ

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
80.63
TPSA
101.67

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.3
Consensus LogP
1.07
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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