CAS RN: 133845-63-3
PF 9601N
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.20260429 | 1mg / 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133845-63-3
- Purity/Analytical Methods: >99.0%
133845-63-3 / N-[(5-phenylmethoxy-1H-indol-2-yl)methyl]prop-2-yn-1-amine
Basic Information
CAS
133845-63-3
Multi CAS
No
Molecular Formula
C19H18N2O
Molecular Weight
290.400000
Exact Mass
290.141913
SMILES
C#CCNCC1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2
InChIKey
YFPNAYXYKXAKJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
89.61
TPSA
37.05
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3
Consensus LogP
3.18
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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