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CAS 105955-11-1 OLDA molecular structure lightbox
CAS RN: 105955-11-1

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Batchno.20250428 100mg In stock Shanghai Inquiry
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Batchno.20250704 1mg / 5mg / 25mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS105955-11-1
  • Purity/Analytical Methods: >99.0%
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105955-11-1 / (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide | SCHEMBL93917 | N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

Standard CAS: 105955-11-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105955-11-1
Multi CAS
Yes
Molecular Formula
C26H43NO3
Molecular Weight
417.600000
Exact Mass
417.324294
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChIKey
QQBPLXNESPTPNU-KTKRTIGZSA-N
Synonyms
N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide SCHEMBL93917 N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide HMS3268K05 HMS3372C12

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
3
Molar refractivity
125.94
TPSA
69.56

LogP / Solubility

WLOGP
6.79
MLOGP
6
XLogP3
8.3
Consensus LogP
7.03
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.44

Drug-likeness / Medicinal Chemistry

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

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 (100%): 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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