CAS RN: 170111-28-1
LHVS
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS170111-28-1
- Purity/Analytical Methods: >99.0%
170111-28-1 / N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
Basic Information
CAS
170111-28-1
Multi CAS
No
Molecular Formula
C28H37N3O5S
Molecular Weight
527.700000
Exact Mass
527.245392
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3
InChI
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1
InChIKey
YUMYYTORLYHUFW-MSKIIMLESA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
143.63
TPSA
104.81
LogP / Solubility
WLOGP
3.55
MLOGP
3.16
XLogP3
3.7
Consensus LogP
3.47
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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