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CAS 2791-05-1 ACTH (1-10) molecular structure lightbox
CAS RN: 2791-05-1

ACTH (1-10)

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7 package records5 with current stock3 grade groups
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  • Product code: starshine_CAS2791-05-1
  • Purity/Analytical Methods: >99.0%
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2791-05-1 / 4-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 2791-05-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2791-05-1
Multi CAS
Yes
Molecular Formula
C59H78N16O16S
Molecular Weight
1299.400000
Exact Mass
1298.550242
InChI
InChI=1S/C59H78N16O16S/c1-92-21-19-42(70-58(91)47(30-77)75-56(89)43(71-50(83)38(60)29-76)23-33-13-15-36(78)16-14-33)54(87)69-41(17-18-48(79)80)53(86)74-46(25-35-27-63-31-67-35)57(90)72-44(22-32-8-3-2-4-9-32)55(88)68-40(12-7-20-64-59(61)62)52(85)73-45(51(84)66-28-49(81)82)24-34-26-65-39-11-6-5-10-37(34)39/h2-6,8-11,13-16,26-27,31,38,40-47,65,76-78H,7,12,17-25,28-30,60H2,1H3,(H,63,67)(H,66,84)(H,68,88)(H,69,87)(H,70,91)(H,71,83)(H,72,90)(H,73,85)(H,74,86)(H,75,89)(H,79,80)(H,81,82)(H4,61,62,64)
InChIKey
DIBOMWBTHPDGOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
92
Aromatic heavy atom count
26
Fraction Csp3
0.41
Rotatable bonds
39
H-bond acceptors
18
H-bond donors
19
Molar refractivity
334.27
TPSA
532.08

LogP / Solubility

WLOGP
-4.07
MLOGP
-3.45
XLogP3
-4.5
Consensus LogP
-4.01
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
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)
-13.54

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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