CAS RN: 170985-86-1
O-Benzyl Posaconazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS170985-86-1
- Purity/Analytical Methods: >99.0%
170985-86-1 / 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
Basic Information
CAS
170985-86-1
Multi CAS
No
Molecular Formula
C44H48F2N8O4
Molecular Weight
790.900000
Exact Mass
790.376658
SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)OC[C@H]6C[C@](OC6)(CN7C=NC=N7)C8=C(C=C(C=C8)F)F
InChI
InChI=1S/C44H48F2N8O4/c1-3-42(32(2)56-25-33-7-5-4-6-8-33)54-43(55)53(31-49-54)38-12-10-36(11-13-38)50-19-21-51(22-20-50)37-14-16-39(17-15-37)57-26-34-24-44(58-27-34,28-52-30-47-29-48-52)40-18-9-35(45)23-41(40)46/h4-18,23,29-32,34,42H,3,19-22,24-28H2,1-2H3/t32-,34+,42-,44-/m0/s1
InChIKey
XZBSQKGAKKWACB-QCKBNUSDSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
34
Fraction Csp3
0.36
Rotatable bonds
15
H-bond acceptors
12
Molar refractivity
216.32
TPSA
104.7
LogP / Solubility
WLOGP
6.8
MLOGP
6.05
XLogP3
6.6
Consensus LogP
6.48
Log S (ESOL)
-8.47
Class (ESOL)
Insoluble
Log S (Ali)
-10.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.24
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
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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