CAS RN: 1331669-80-7
O-Acetyl Psilocin-d4 Fumarate, BR
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260110 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: LINO874152
1331669-80-7 / (E)-but-2-enedioic acid;[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
Basic Information
CAS
1331669-80-7
Multi CAS
No
Molecular Formula
C18H22N2O6
Molecular Weight
366.400000
Exact Mass
366.172893
SMILES
[2H]C([2H])(C1=CNC2=C1C(=CC=C2)OC(=O)C)C([2H])([2H])N(C)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C14H18N2O2.C4H4O4/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3;5-3(6)1-2-4(7)8/h4-6,9,15H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i7D2,8D2;
InChIKey
QIJLOAPCCJQEEZ-IORFDXRYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
96.28
TPSA
119.93
LogP / Solubility
WLOGP
1.91
MLOGP
1.7
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
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
2.5
