CAS RN: 395104-16-2
3-(1-(tetrahydro-2H-pyran-2-yl)-5-(1-trityl-1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl)phenol
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250908 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH926635
395104-16-2 / 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenol
Basic Information
CAS
395104-16-2
Multi CAS
No
Molecular Formula
C39H33N5O2
Molecular Weight
603.700000
Exact Mass
603.263425
InChI
InChI=1S/C39H33N5O2/c45-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)44(41-37)36-21-10-11-24-46-36)38-40-27-43(42-38)39(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36,45H,10-11,21,24H2
InChIKey
YPTZCSNLQHAYRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
38
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
179.3
TPSA
77.99
LogP / Solubility
WLOGP
8.21
MLOGP
7.27
XLogP3
8.2
Consensus LogP
7.89
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-10.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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