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CAS 99566-27-5 NEUROPEPTIDE FF molecular structure lightbox
CAS RN: 99566-27-5

NEUROPEPTIDE FF

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  • Product code: starshine_CAS99566-27-5
  • Purity/Analytical Methods: >99.0%
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99566-27-5 / (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

Standard CAS: 99566-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99566-27-5
Multi CAS
Yes
Molecular Formula
C54H76N14O10
Molecular Weight
1081.300000
Exact Mass
1080.586885
InChI
InChI=1S/C54H76N14O10/c1-32(2)28-41(66-47(72)36(55)29-33-14-6-3-7-15-33)50(75)67-42(31-35-18-10-5-11-19-35)51(76)64-39(23-25-45(57)70)53(78)68-27-13-21-43(68)52(77)63-38(22-24-44(56)69)49(74)62-37(20-12-26-61-54(59)60)48(73)65-40(46(58)71)30-34-16-8-4-9-17-34/h3-11,14-19,32,36-43H,12-13,20-31,55H2,1-2H3,(H2,56,69)(H2,57,70)(H2,58,71)(H,62,74)(H,63,77)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,59,60,61)/t36?,37-,38-,39-,40?,41-,42-,43-/m0/s1
InChIKey
HWYCFZUSOBOBIN-FPAYTFQGSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
18
Fraction Csp3
0.46
Rotatable bonds
32
H-bond acceptors
12
H-bond donors
12
Molar refractivity
290.15
TPSA
414.6

LogP / Solubility

WLOGP
-1.94
MLOGP
-1.6
XLogP3
-0.3
Consensus LogP
-1.28
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
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)
-10.69

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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