CAS RN: 100079-26-3
THPN
Product Availability
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6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260511 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS100079-26-3
- Purity/Analytical Methods: >99.0%
100079-26-3 / 1-(3,4,5-trihydroxyphenyl)nonan-1-one
1-(3,4,5-trihydroxyphenyl)nonan-1-one | THPN compound | RefChem:435090
Basic Information
CAS
100079-26-3
Multi CAS
No
Molecular Formula
C15H22O4
Molecular Weight
266.330000
Exact Mass
266.151809
SMILES
CCCCCCCCC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3
InChIKey
NVFRHTFJDGAFQS-UHFFFAOYSA-N
Synonyms
1-(3,4,5-trihydroxyphenyl)nonan-1-one
THPN compound
RefChem:435090
THPN
100079-26-3
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.76
TPSA
77.76
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
4.1
Consensus LogP
3.71
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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