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CAS 65907-78-0 oxytocin, Asp(5)- molecular structure lightbox
CAS RN: 65907-78-0

oxytocin, Asp(5)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250814 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS65907-78-0
  • Purity/Analytical Methods: >99.0%
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65907-78-0 / 2-[(4R,7S,10S,16S,19R)-19-amino-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid

Standard CAS: 65907-78-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65907-78-0
Multi CAS
Yes
Molecular Formula
C43H65N11O13S2
Molecular Weight
1008.200000
Exact Mass
1007.420474
InChI
InChI=1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-34(58)59)39(63)52-30(20-69-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-33(46)57/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1
InChIKey
BKQNCZBCEMVEEP-OMTOYRQASA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
17
H-bond acceptors
15
H-bond donors
12
Molar refractivity
252.82
TPSA
393.74

LogP / Solubility

WLOGP
-3.01
MLOGP
-2.55
XLogP3
-4.2
Consensus LogP
-3.25
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.65
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)
-11.01

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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