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CAS 58-49-1 Angiotensin acetate molecular structure lightbox
CAS RN: 58-49-1

Angiotensin acetate

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Batchno.20260513 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS58-49-1
  • Purity/Analytical Methods: >99.0%
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58-49-1 / (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 58-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58-49-1
Multi CAS
Yes
Molecular Formula
C49H69N13O12
Molecular Weight
1032.200000
Exact Mass
1031.518865
InChI
InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1
InChIKey
NLPUTBDZNNXHCO-CGHBYZBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
17
Fraction Csp3
0.49
Rotatable bonds
28
H-bond acceptors
13
H-bond donors
13
Molar refractivity
268.02
TPSA
408.84

LogP / Solubility

WLOGP
-1.7
MLOGP
-1.4
XLogP3
-2
Consensus LogP
-1.7
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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)
-10.23

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
8.5

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