CAS RN: 69454-10-0
ACTH (34-39)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS69454-10-0
- Purity/Analytical Methods: >99.0%
69454-10-0 / (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Basic Information
CAS
69454-10-0
Multi CAS
Yes
Molecular Formula
C37H50N6O9
Molecular Weight
722.800000
Exact Mass
722.363927
InChI
InChI=1S/C37H50N6O9/c1-22(2)19-27(34(48)39-26(16-17-31(44)45)33(47)42-29(37(51)52)21-25-13-8-5-9-14-25)40-35(49)30-15-10-18-43(30)36(50)28(41-32(46)23(3)38)20-24-11-6-4-7-12-24/h4-9,11-14,22-23,26-30H,10,15-21,38H2,1-3H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)(H,44,45)(H,51,52)/t23-,26-,27-,28-,29-,30-/m0/s1
InChIKey
FUSHTHSTTRFCPC-OBXVVNIGSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
7
Molar refractivity
190.36
TPSA
237.33
LogP / Solubility
WLOGP
0.74
MLOGP
0.72
XLogP3
-1.5
Consensus LogP
-0.01
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
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)
-6.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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