CAS RN: 83150-76-9

Octreotide acetate

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  • Product code: starshine_CAS83150-76-9
  • Purity/Analytical Methods: >99.0%
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83150-76-9 / 10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Standard CAS: 83150-76-9 Multi CAS: Yes

Basic Information

CAS
83150-76-9
Multi CAS
Yes
Molecular Formula
C49H66N10O10S2
Molecular Weight
1019.200000
Exact Mass
1018.440481
InChI
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
InChIKey
DEQANNDTNATYII-OULOTJBUSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
17
H-bond acceptors
14
H-bond donors
13
Molar refractivity
272.05
TPSA
332.22

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.61
XLogP3
1
Consensus LogP
-0.14
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.51

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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