CAS RN: 213381-06-7
Posaconazole Impurity 18
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.20260618 | 10mg / 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS213381-06-7
- Purity/Analytical Methods: >99.0%
213381-06-7 / 4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Basic Information
CAS
213381-06-7
Multi CAS
No
Molecular Formula
C37H42F2N8O4
Molecular Weight
700.800000
Exact Mass
700.329708
SMILES
CC[C@@H]([C@@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35+,37+/m1/s1
InChIKey
RAGOYPUPXAKGKH-OHYHDHGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
28
Fraction Csp3
0.41
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
1
Molar refractivity
187.31
TPSA
115.7
LogP / Solubility
WLOGP
4.57
MLOGP
4.08
XLogP3
4.6
Consensus LogP
4.42
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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