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CAS 309247-84-5 H-Pro-Phe-Cys-Asn-Ala-Phe-Thr-Gly-Cys-OH (Cys3-Cys9) molecular structure lightbox
CAS RN: 309247-84-5

H-Pro-Phe-Cys-Asn-Ala-Phe-Thr-Gly-Cys-OH (Cys3-Cys9)

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  • Product code: starshine_CAS309247-84-5
  • Purity/Analytical Methods: >99.0%
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309247-84-5 / (2R)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

Standard CAS: 309247-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
309247-84-5
Multi CAS
No
Molecular Formula
C42H58N10O12S2
Molecular Weight
959.100000
Exact Mass
958.367710
InChI
InChI=1S/C42H58N10O12S2/c1-22(35(56)48-28(17-25-12-7-4-8-13-25)39(60)52-34(23(2)53)41(62)45-19-33(55)47-31(21-66)42(63)64)46-37(58)29(18-32(43)54)50-40(61)30(20-65)51-38(59)27(16-24-10-5-3-6-11-24)49-36(57)26-14-9-15-44-26/h3-8,10-13,22-23,26-31,34,44,53,65-66H,9,14-21H2,1-2H3,(H2,43,54)(H,45,62)(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,59)(H,52,60)(H,63,64)/t22-,23+,26-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
ONSAAPXCOZQERN-HNGYRCOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
26
H-bond acceptors
14
H-bond donors
14
Molar refractivity
244.35
TPSA
345.45

LogP / Solubility

WLOGP
-4.05
MLOGP
-3.47
XLogP3
-3.9
Consensus LogP
-3.81
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

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)
-11.44

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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