[email protected]
CAS 21401-21-8 taxiphyllin molecular structure lightbox
CAS RN: 21401-21-8

taxiphyllin

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251016 5mg Out of stock Inquiry
  • Product code: starshine_CAS21401-21-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

21401-21-8 / (2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

Standard CAS: 21401-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21401-21-8
Multi CAS
No
Molecular Formula
C14H17NO7
Molecular Weight
311.290000
Exact Mass
311.100502
SMILES
C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
NVLTYOJHPBMILU-GMDXDWKASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
71.31
TPSA
143.4

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.07
XLogP3
-0.9
Consensus LogP
-1.07
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us