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CAS 3397-23-7 Ornipressin molecular structure lightbox
CAS RN: 3397-23-7

Ornipressin

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  • Product code: starshine_CAS3397-23-7
  • Purity/Analytical Methods: >99.0%
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3397-23-7 / N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 3397-23-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3397-23-7
Multi CAS
Yes
Molecular Formula
C45H63N13O12S2
Molecular Weight
1042.200000
Exact Mass
1041.416057
InChI
InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
MUNMIGOEDGHVLE-LGYYRGKSSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
13
Molar refractivity
263.9
TPSA
425.55

LogP / Solubility

WLOGP
-4.72
MLOGP
-4.05
XLogP3
-4.2
Consensus LogP
-4.32
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-12.43

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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