CAS RN: 1831167-98-6
DDP-38003 (dihydrochloride)
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.20250616 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1831167-98-6
- Purity/Analytical Methods: >99.0%
1831167-98-6 / N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;dihydrochloride
Basic Information
CAS
1831167-98-6
Multi CAS
No
Molecular Formula
C21H28Cl2N4O
Molecular Weight
423.400000
Exact Mass
422.164017
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)[C@@H]4C[C@H]4N.Cl.Cl
InChI
InChI=1S/C21H26N4O.2ClH/c1-24-10-12-25(13-11-24)18-8-4-16(5-9-18)21(26)23-17-6-2-15(3-7-17)19-14-20(19)22;;/h2-9,19-20H,10-14,22H2,1H3,(H,23,26);2*1H/t19-,20+;;/m0../s1
InChIKey
HFSFENIQYFFMGC-HUQPAIQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.38
TPSA
61.6
LogP / Solubility
WLOGP
3.35
MLOGP
2.97
XLogP3
3.35
Consensus LogP
3.22
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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