CAS RN: 459-86-9

Mitoguazone

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  • Product code: starshine_CAS459-86-9
  • Purity/Analytical Methods: >99.0%
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459-86-9 / 2-[1-(diaminomethylidenehydrazinylidene)propan-2-ylideneamino]guanidine

Standard CAS: 459-86-9 Multi CAS: Yes

Basic Information

CAS
459-86-9
Multi CAS
Yes
Molecular Formula
C5H12N8
Molecular Weight
184.200000
Exact Mass
184.118492
InChI
InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)
InChIKey
MXWHMTNPTTVWDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
53.22
TPSA
153.52

LogP / Solubility

WLOGP
-2.11
MLOGP
-1.85
XLogP3
-2.2
Consensus LogP
-2.05
Log S (ESOL)
0.54
Class (ESOL)
Highly soluble
Log S (Ali)
0.45
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.53
Class (SILICOS-IT)
Highly 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)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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