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 | Hong Kong | Inquiry |
645408-61-3 / [(2S)-3-dihydroxyphosphinothioyloxy-2-methoxypropyl] (Z)-octadec-9-enoate
Basic Information
CAS
645408-61-3
Multi CAS
Yes
Molecular Formula
C22H43O6PS
Molecular Weight
466.600000
Exact Mass
466.251797
InChI
InChI=1S/C22H43O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h10-11,21H,3-9,12-20H2,1-2H3,(H2,24,25,30)/b11-10-/t21-/m0/s1
InChIKey
FCVJYKICQNLXAX-XPTLAUCJSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.86
Rotatable bonds
21
H-bond acceptors
5
H-bond donors
2
Molar refractivity
125.88
TPSA
85.22
LogP / Solubility
WLOGP
5.81
MLOGP
5.14
XLogP3
7.5
Consensus LogP
6.15
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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