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CAS 83968-49-4 Lysipressin acetate molecular structure lightbox
CAS RN: 83968-49-4

Lysipressin acetate

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  • Product code: LINL900285
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83968-49-4 / acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-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: 83968-49-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83968-49-4
Multi CAS
Yes
Molecular Formula
C48H69N13O14S2
Molecular Weight
1116.300000
Exact Mass
1115.452836
InChI
InChI=1S/C46H65N13O12S2.C2H4O2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34;1-2(3)4/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69);1H3,(H,3,4)/t28-,29-,30-,31-,32-,33-,34-,35-;/m0./s1
InChIKey
NKWAIKZITYLOMT-DHSVNZEYSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
19
H-bond acceptors
17
H-bond donors
14
Molar refractivity
281.83
TPSA
462.85

LogP / Solubility

WLOGP
-4.24
MLOGP
-3.62
XLogP3
-4.24
Consensus LogP
-4.03
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
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)
-12.54

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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