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CAS 251293-28-4 UROTENSIN II (HUMAN) molecular structure lightbox
CAS RN: 251293-28-4

UROTENSIN II (HUMAN)

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Batchno.20260123 5mg Out of stock Inquiry
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  • Product code: starshine_CAS251293-28-4
  • Purity/Analytical Methods: >99.0%
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251293-28-4 / 4-amino-5-[[1-[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-[(1-carboxy-2-methylpropyl)carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 251293-28-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
251293-28-4
Multi CAS
Yes
Molecular Formula
C64H85N13O18S2
Molecular Weight
1388.600000
Exact Mass
1387.557695
InChI
InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)
InChIKey
HFNHAPQMXICKCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Aromatic heavy atom count
21
Fraction Csp3
0.48
Rotatable bonds
27
H-bond acceptors
19
H-bond donors
17
Molar refractivity
355.14
TPSA
502.4

LogP / Solubility

WLOGP
-1.43
MLOGP
-1.12
XLogP3
-4.5
Consensus LogP
-2.35
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.74
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)
-12.21

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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