CAS RN: 249921-19-5
Anamorelin
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS249921-19-5
- Purity/Analytical Methods: >99.0%
249921-19-5 / 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
Basic Information
CAS
249921-19-5
Multi CAS
No
Molecular Formula
C31H42N6O3
Molecular Weight
546.700000
Exact Mass
546.331839
SMILES
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N
InChI
InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
InChIKey
VQPFSIRUEPQQPP-MXBOTTGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
157.05
TPSA
114.77
LogP / Solubility
WLOGP
2.72
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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