CAS RN: 125995-03-1
Atorvastatin Lactone
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
- Product code: SSC-031385
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
125995-03-1 / 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
Basic Information
CAS
125995-03-1
Multi CAS
No
Molecular Formula
C33H33FN2O4
Molecular Weight
540.600000
Exact Mass
540.242436
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
InChIKey
OUCSEDFVYPBLLF-KAYWLYCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
153.48
TPSA
80.56
LogP / Solubility
WLOGP
6.79
MLOGP
6.02
XLogP3
5.7
Consensus LogP
6.17
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
P264, P270, P273, P301+P317, P330, and P501
