[email protected]
CAS 214976-90-6 4-PentenaMide, 3-(hydroxyMethyl)-N-[(1S)-1-(1-naphthalenyl)ethyl]-, (3S)- molecular structure lightbox
CAS RN: 214976-90-6

4-PentenaMide, 3-(hydroxyMethyl)-N-[(1S)-1-(1-naphthalenyl)ethyl]-, (3S)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250829 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS214976-90-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

214976-90-6 / (3S)-3-(hydroxymethyl)-N-[(1S)-1-naphthalen-1-ylethyl]pent-4-enamide

Standard CAS: 214976-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214976-90-6
Multi CAS
No
Molecular Formula
C18H21NO2
Molecular Weight
283.400000
Exact Mass
283.157229
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)C[C@H](CO)C=C
InChI
InChI=1S/C18H21NO2/c1-3-14(12-20)11-18(21)19-13(2)16-10-6-8-15-7-4-5-9-17(15)16/h3-10,13-14,20H,1,11-12H2,2H3,(H,19,21)/t13-,14+/m0/s1
InChIKey
ZNSWFZCGMQTFHD-UONOGXRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.9
TPSA
49.33

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
2.8
Consensus LogP
2.94
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us