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CAS 58-82-2 BRADYKININ molecular structure lightbox
CAS RN: 58-82-2

BRADYKININ

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  • Product code: starshine_CAS58-82-2
  • Purity/Analytical Methods: >99.0%
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58-82-2 / 2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 58-82-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58-82-2
Multi CAS
Yes
Molecular Formula
C50H73N15O11
Molecular Weight
1060.200000
Exact Mass
1059.561398
InChI
InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)
InChIKey
QXZGBUJJYSLZLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
27
H-bond acceptors
13
H-bond donors
12
Molar refractivity
277.75
TPSA
418.78

LogP / Solubility

WLOGP
-3.99
MLOGP
-3.41
XLogP3
-4.8
Consensus LogP
-4.07
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
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)
-12.02

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

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