Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: >98%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >98% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 1 In Stock | Beijing | Inquiry |
| 5g | >98% | 1 In Stock | Hong Kong | Inquiry |
| 10g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >98% | 1 In Stock | Beijing | Inquiry |
| 100g | >98% | 1 In Stock | Shenzhen | Inquiry |
136572-09-3 / [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride
Basic Information
CAS
136572-09-3
Multi CAS
No
Molecular Formula
C33H45ClN4O9
Molecular Weight
677.200000
Exact Mass
676.287507
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl
InChI
InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1
InChIKey
KLEAIHJJLUAXIQ-JDRGBKBRSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
178.04
TPSA
208.7
LogP / Solubility
WLOGP
2.04
MLOGP
1.85
XLogP3
2.04
Consensus LogP
1.98
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
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
No
Log Kp (skin permeation)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
