CAS RN: 1268494-46-7
Tigecycline (open C-ring D-ring) Quinone
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.20250707 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1268494-46-7
- Purity/Analytical Methods: >99.0%
1268494-46-7 / 4-[[(2S)-6-[[2-(tert-butylamino)acetyl]amino]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carboxamide
Basic Information
CAS
1268494-46-7
Multi CAS
No
Molecular Formula
C26H32N4O8
Molecular Weight
528.600000
Exact Mass
528.222014
SMILES
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H](CC(=O)C2=C1O)CC3=C(C(=O)C(=C(C3=O)O)C(=O)N)O)N(C)C
InChI
InChI=1S/C26H32N4O8/c1-26(2,3)28-10-17(32)29-14-9-15(30(4)5)12-6-11(8-16(31)18(12)22(14)35)7-13-20(33)23(36)19(25(27)38)24(37)21(13)34/h9,11,28,33,35,37H,6-8,10H2,1-5H3,(H2,27,38)(H,29,32)/t11-/m0/s1
InChIKey
YHJHYYJWUGHMDY-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
6
Molar refractivity
138.1
TPSA
199.36
LogP / Solubility
WLOGP
1.18
MLOGP
1.08
XLogP3
2
Consensus LogP
1.42
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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