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CAS 90779-69-4 Atosiban molecular structure lightbox
CAS RN: 90779-69-4

Atosiban

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6 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250106 100mg In stock Shanghai Inquiry
Batchno.20251204 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS90779-69-4
  • Purity/Analytical Methods: >99.0%
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90779-69-4 / (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 90779-69-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90779-69-4
Multi CAS
Yes
Molecular Formula
C43H67N11O12S2
Molecular Weight
994.200000
Exact Mass
993.441209
InChI
InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36?/m0/s1
InChIKey
VWXRQYYUEIYXCZ-AVTFEHRISA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
18
H-bond acceptors
15
H-bond donors
11
Molar refractivity
252.61
TPSA
365.67

LogP / Solubility

WLOGP
-3.04
MLOGP
-2.58
XLogP3
-1.9
Consensus LogP
-2.51
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.95

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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