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CAS 1246298-63-4 MPLA (synthetic) Sterile Solution molecular structure lightbox
CAS RN: 1246298-63-4

MPLA (synthetic) Sterile Solution

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Batchno.20260111 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1246298-63-4
  • Purity/Analytical Methods: >99.0%
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1246298-63-4 / azanium [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl] hydrogen phosphate

Standard CAS: 1246298-63-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1246298-63-4
Multi CAS
No
Molecular Formula
C96H184N3O22P
Molecular Weight
1763.500000
Exact Mass
1763.314266
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)OP(=O)(O)[O-])OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.[NH4+]
InChI
InChI=1S/C96H181N2O22P.H3N/c1-7-13-19-25-31-37-39-45-51-57-63-69-85(104)114-79(67-61-55-49-43-35-29-23-17-11-5)73-84(103)98-90-94(119-88(107)74-80(68-62-56-50-44-36-30-24-18-12-6)115-86(105)70-64-58-52-46-40-38-32-26-20-14-8-2)92(120-121(110,111)112)81(75-99)117-96(90)113-76-82-91(108)93(118-87(106)72-78(101)66-60-54-48-42-34-28-22-16-10-4)89(95(109)116-82)97-83(102)71-77(100)65-59-53-47-41-33-27-21-15-9-3;/h77-82,89-96,99-101,108-109H,7-76H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112);1H3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95+,96-;/m1./s1
InChIKey
UPAZUDUZKTYFBG-HNPUZVNISA-N

Computed Properties

Structural Parameters

Heavy atom count
122
Fraction Csp3
0.94
Rotatable bonds
84
H-bond acceptors
21
H-bond donors
9
Molar refractivity
482.66
TPSA
398.33

LogP / Solubility

WLOGP
21.01
MLOGP
18.67
XLogP3
21.01
Consensus LogP
20.23
Log S (ESOL)
-18.46
Class (ESOL)
Insoluble
Log S (Ali)
-29.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-38.64
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
1.44

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
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P304+P340, P308+P316, P319, P403+P233, P405, and P501

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