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CAS 59004-96-5 ALPHA-ENDORPHIN molecular structure lightbox
CAS RN: 59004-96-5

ALPHA-ENDORPHIN

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  • Product code: starshine_CAS59004-96-5
  • Purity/Analytical Methods: >99.0%
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59004-96-5 / 5-[[6-amino-1-[[1-[[5-amino-1-[[1-[2-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

Standard CAS: 59004-96-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59004-96-5
Multi CAS
Yes
Molecular Formula
C77H120N18O26S
Molecular Weight
1745.900000
Exact Mass
1744.834187
InChI
InChI=1S/C77H120N18O26S/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(H,82,107)(H,83,104)(H,84,109)(H,85,114)(H,86,115)(H,87,112)(H,88,116)(H,89,108)(H,90,118)(H,91,113)(H,92,111)(H,93,110)(H,94,117)(H,105,106)(H,120,121)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,60+,61+,62+,63+/m1/s1
InChIKey
NXSIJWJXMWBCBX-NWKQFZAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
122
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
55
H-bond acceptors
27
H-bond donors
25
Molar refractivity
436.2
TPSA
718.82

LogP / Solubility

WLOGP
-8.53
MLOGP
-7.32
XLogP3
-9.7
Consensus LogP
-8.52
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.53
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)
-19.43

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
10

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