[email protected]
CAS 111518-95-7 Nyasicol molecular structure lightbox
CAS RN: 111518-95-7

Nyasicol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250330 1mg Out of stock Inquiry
  • Product code: starshine_CAS111518-95-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

111518-95-7 / 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol

Nyasicol | 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol | 4,4'-((4R,5R)-4,5-Dihydroxypent-1-yne-1,5-diyl)bis(benzene-1,2-diol)

Standard CAS: 111518-95-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111518-95-7
Multi CAS
Yes
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
SMILES
C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O)O)O
InChI
InChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
InChIKey
AJTKBQHYQXHTTQ-RHSMWYFYSA-N
Synonyms
Nyasicol 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol 4,4'-((4R,5R)-4,5-Dihydroxypent-1-yne-1,5-diyl)bis(benzene-1,2-diol) 1,2-Benzenediol, 4,4'-(4,5-dihydroxy-1-pentyne-1,5-diyl)bis-, [S-(R*,S*)]-; (+)-Nyasicol AKOS032961678

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
6
Molar refractivity
82
TPSA
121.38

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us