CAS RN: 1782070-22-7
PAT-505
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.20251027 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1782070-22-7
- Purity/Analytical Methods: >99.0%
1782070-22-7 / 3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid
Basic Information
CAS
1782070-22-7
Multi CAS
No
Molecular Formula
C23H18ClF2N3O2S
Molecular Weight
473.900000
Exact Mass
473.077632
SMILES
CCN1C=C(C=N1)N2C(=C(C3=C2C(=C(C=C3)Cl)F)SC4=CC=CC(=C4F)C(=O)O)C5CC5
InChI
InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)
InChIKey
BQMMCRXYIIKAOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
119.16
TPSA
60.05
LogP / Solubility
WLOGP
6.51
MLOGP
5.76
XLogP3
5.3
Consensus LogP
5.86
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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