CAS RN: 1700663-41-7
EPZ020411
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250522 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1700663-41-7
- Purity/Analytical Methods: >99.0%
1700663-41-7 / N,N'-dimethyl-N'-[[5-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
Basic Information
CAS
1700663-41-7
Multi CAS
No
Molecular Formula
C25H38N4O3
Molecular Weight
442.600000
Exact Mass
442.294391
SMILES
CNCCN(C)CC1=C(NN=C1)C2=CC=C(C=C2)OC3CC(C3)OCCC4CCOCC4
InChI
InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)
InChIKey
QMDKVNSQXPVCRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
125.83
TPSA
71.64
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
2.7
Consensus LogP
3.08
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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