[email protected]
CAS 213137-53-2 IroMycin A molecular structure lightbox
CAS RN: 213137-53-2

IroMycin A

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS213137-53-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

213137-53-2 / 6-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-4-hydroxy-3-methyl-5-propyl-1H-pyridin-2-one

Standard CAS: 213137-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213137-53-2
Multi CAS
No
Molecular Formula
C19H29NO2
Molecular Weight
303.400000
Exact Mass
303.219829
SMILES
CCCC1=C(NC(=O)C(=C1O)C)C/C=C(\C)/C/C=C/C(C)C
InChI
InChI=1S/C19H29NO2/c1-6-8-16-17(20-19(22)15(5)18(16)21)12-11-14(4)10-7-9-13(2)3/h7,9,11,13H,6,8,10,12H2,1-5H3,(H2,20,21,22)/b9-7+,14-11+
InChIKey
HVAVEUHAOCVIPN-DTCTWCMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
93.52
TPSA
53.09

LogP / Solubility

WLOGP
4.43
MLOGP
3.91
XLogP3
4.5
Consensus LogP
4.28
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us