CAS RN: 158861-67-7
Pralmorelin
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS158861-67-7
- Purity/Analytical Methods: >99.0%
158861-67-7 / (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Basic Information
CAS
158861-67-7
Multi CAS
No
Molecular Formula
C45H55N9O6
Molecular Weight
818.000000
Exact Mass
817.427531
SMILES
C[C@H](C(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N)N
InChI
InChI=1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1
InChIKey
HRNLPPBUBKMZMT-RDRUQFPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
25
Fraction Csp3
0.33
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
9
Molar refractivity
230.88
TPSA
256.42
LogP / Solubility
WLOGP
1.75
MLOGP
1.62
XLogP3
2.5
Consensus LogP
1.96
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.46
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
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