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CAS 263251-78-1 Tavilermide molecular structure lightbox
CAS RN: 263251-78-1

Tavilermide

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250216 1mg In stock Shanghai Inquiry
Batchno.20250122 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS263251-78-1
  • Purity/Analytical Methods: >99.0%
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263251-78-1 / 3-[(5S,8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

Standard CAS: 263251-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263251-78-1
Multi CAS
No
Molecular Formula
C24H32N6O11
Molecular Weight
580.500000
Exact Mass
580.212906
SMILES
C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)O)CCCCN)CCC(=O)O
InChI
InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1
InChIKey
DVJXNXPFYJIACK-ULQDDVLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
7
Molar refractivity
138.74
TPSA
269.39

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.15
XLogP3
-3.4
Consensus LogP
-1.97
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.23

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
7

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