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CAS 161058-83-9 NU 2058 molecular structure lightbox
CAS RN: 161058-83-9

NU 2058

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9 package records9 with current stock2 grade groups
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Batchno.20260424 250mg In stock Shanghai Inquiry
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  • Product code: ICTN0958
  • Purity/Analytical Methods: >98.0%(HPLC)
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161058-83-9 / 6-(cyclohexylmethoxy)-7H-purin-2-amine

Standard CAS: 161058-83-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161058-83-9
Multi CAS
No
Molecular Formula
C12H17N5O
Molecular Weight
247.300000
Exact Mass
247.143310
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
InChIKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.17
TPSA
89.71

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

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

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 (97.5%): 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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