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CAS 61533-47-9 Fibrinopeptide A, human (TFA) molecular structure lightbox
CAS RN: 61533-47-9

Fibrinopeptide A, human (TFA)

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Batchno.20250122 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS61533-47-9
  • Purity/Analytical Methods: >99.0%
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61533-47-9 / (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[2-[[2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 61533-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61533-47-9
Multi CAS
Yes
Molecular Formula
C65F3H98N19O28
Molecular Weight
1650.600000
Exact Mass
1649.678078
InChI
InChI=1S/C63H96N18O26.2C2HF3O2/c1-29(2)19-37(58(102)73-32(6)54(98)76-36(15-17-48(90)91)56(100)70-24-43(84)68-23-42(83)69-25-46(87)81-51(30(3)4)52(96)34(62(106)107)13-10-18-67-63(65)66)78-59(103)38(20-33-11-8-7-9-12-33)79-60(104)39(21-49(92)93)75-45(86)27-71-55(99)35(14-16-47(88)89)74-44(85)26-72-57(101)41(28-82)80-61(105)40(22-50(94)95)77-53(97)31(5)64;2*3-2(4,5)1(6)7/h7-9,11-12,29-32,34-41,51,82H,10,13-28,64H2,1-6H3,(H,68,84)(H,69,83)(H,70,100)(H,71,99)(H,72,101)(H,73,102)(H,74,85)(H,75,86)(H,76,98)(H,77,97)(H,78,103)(H,79,104)(H,80,105)(H,81,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)(H4,65,66,67);2*(H,6,7)/t31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,51-;;/m0../s1
InChIKey
YTCWXKCBNKACEG-LSVGMQDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
115
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
51
H-bond acceptors
24
H-bond donors
25
Molar refractivity
384.69
TPSA
770.95

LogP / Solubility

WLOGP
-9.83
MLOGP
-8.48
XLogP3
-9.83
Consensus LogP
-9.38
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.35
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)
-19.77

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
9.5

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