[email protected]
CAS 12772-57-5 RADICICOL molecular structure lightbox
CAS RN: 12772-57-5

RADICICOL

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250920 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS12772-57-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

12772-57-5 / (4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

Standard CAS: 12772-57-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12772-57-5
Multi CAS
No
Molecular Formula
C18H17ClO6
Molecular Weight
364.800000
Exact Mass
364.071366
SMILES
C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
InChI
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKey
WYZWZEOGROVVHK-GTMNPGAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.93
TPSA
96.36

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
3.4
Consensus LogP
2.83
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.03

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
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (98.6%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us