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CAS 260363-35-7 Globo-H-PrNH2 molecular structure lightbox
CAS RN: 260363-35-7

Globo-H-PrNH2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 1mg Out of stock 30 business days Inquiry
  • Product code: ICTG0447
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260363-35-7 / N-[2-[2-[6-[6-(3-aminopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 260363-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260363-35-7
Multi CAS
No
Molecular Formula
C41H72N2O30
Molecular Weight
1073.000000
Exact Mass
1072.416989
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OCCCN)CO)CO)CO)O)NC(=O)C)CO)O)O)O)O)O
InChI
InChI=1S/C41H72N2O30/c1-11-19(50)23(54)27(58)38(63-11)73-35-24(55)20(51)13(6-44)66-41(35)71-33-18(43-12(2)49)36(64-14(7-45)21(33)52)72-34-22(53)15(8-46)65-40(30(34)61)70-32-17(10-48)68-39(29(60)26(32)57)69-31-16(9-47)67-37(28(59)25(31)56)62-5-3-4-42/h11,13-41,44-48,50-61H,3-10,42H2,1-2H3,(H,43,49)
InChIKey
RIZFLGHKZZNJTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.98
Rotatable bonds
20
H-bond acceptors
31
H-bond donors
19
Molar refractivity
226.74
TPSA
509.79

LogP / Solubility

WLOGP
-12.56
MLOGP
-10.94
XLogP3
-11.2
Consensus LogP
-11.57
Log S (ESOL)
2.74
Class (ESOL)
Highly soluble
Log S (Ali)
0.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.39
Class (SILICOS-IT)
Highly 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)
-18.18

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

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