CAS RN: 1640294-30-9
ASP4132
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.20250623 | 25mg / 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1640294-30-9
- Purity/Analytical Methods: >99.0%
1640294-30-9 / [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;bis(4-methylbenzenesulfonic acid)
Basic Information
CAS
1640294-30-9
Multi CAS
No
Molecular Formula
C46H51F3N6O8S2
Molecular Weight
937.100000
Exact Mass
936.316189
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.COC1=NC=C(C=C1)CN2CCC(CC2)C3=CC4=C(C=C3)N=C(N4)C(=O)N5CCN(CC5)CC6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C32H35F3N6O2.2C7H8O3S/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38);2*2-5H,1H3,(H,8,9,10)
InChIKey
KDMGCEXVMOJAAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
33
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
3
Molar refractivity
238.75
TPSA
186.33
LogP / Solubility
WLOGP
7.81
MLOGP
6.96
XLogP3
7.81
Consensus LogP
7.53
Log S (ESOL)
-10.35
Class (ESOL)
Insoluble
Log S (Ali)
-12.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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