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CAS 220036-08-8 NU 6027 molecular structure lightbox
CAS RN: 220036-08-8

NU 6027

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  • Product code: starshine_CAS220036-08-8
  • Purity/Analytical Methods: >99.0%
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220036-08-8 / 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

Standard CAS: 220036-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220036-08-8
Multi CAS
No
Molecular Formula
C11H17N5O2
Molecular Weight
251.290000
Exact Mass
251.138225
SMILES
C1CCC(CC1)COC2=NC(=NC(=C2N=O)N)N
InChI
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKey
DGWXOLHKVGDQLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
68.38
TPSA
116.48

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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