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CAS 1257228-26-4 Benzeneaceticacid,3,5-dihydroxy-2-(1-oxononyl)-,pentylester molecular structure lightbox
CAS RN: 1257228-26-4

Benzeneaceticacid,3,5-dihydroxy-2-(1-oxononyl)-,pentylester

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Batchno.20250409 1mg Out of stock Inquiry
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  • Product code: starshine_CAS1257228-26-4
  • Purity/Analytical Methods: >99.0%
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1257228-26-4 / pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate

Standard CAS: 1257228-26-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257228-26-4
Multi CAS
No
Molecular Formula
C22H34O5
Molecular Weight
378.500000
Exact Mass
378.240624
SMILES
CCCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCCCCC
InChI
InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
InChIKey
FCKDHZVFIMRCNM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.28
TPSA
83.83

LogP / Solubility

WLOGP
5.31
MLOGP
4.69
XLogP3
6.6
Consensus LogP
5.53
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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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