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CAS 1429504-48-2 Daptomycin molecular structure lightbox
CAS RN: 1429504-48-2

Daptomycin

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1429504-48-2
  • Purity/Analytical Methods: >99.0%
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1429504-48-2 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutanoic acid

Standard CAS: 1429504-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429504-48-2
Multi CAS
No
Molecular Formula
C31H30N2O8
Molecular Weight
558.600000
Exact Mass
558.200216
SMILES
CC(C)(C)OC(=O)N(C=O)C1=CC=CC=C1C(=O)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C31H30N2O8/c1-31(2,3)41-30(39)33(18-34)26-15-9-8-14-23(26)27(35)16-25(28(36)37)32-29(38)40-17-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h4-15,18,24-25H,16-17H2,1-3H3,(H,32,38)(H,36,37)/t25-/m0/s1
InChIKey
DYKDQJGTAYUDIW-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
149.79
TPSA
139.31

LogP / Solubility

WLOGP
5.15
MLOGP
4.57
XLogP3
4.5
Consensus LogP
4.74
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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