CAS RN: 167498-29-5
Z-FY-CHO
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- Product code: starshine_CAS167498-29-5
- Purity/Analytical Methods: >99.0%
167498-29-5 / benzyl N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Basic Information
CAS
167498-29-5
Multi CAS
No
Molecular Formula
C26H26N2O5
Molecular Weight
446.500000
Exact Mass
446.184172
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
InChIKey
QVDJMLQSYRSZKC-UPVQGACJSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
123.5
TPSA
104.73
LogP / Solubility
WLOGP
3.16
MLOGP
2.81
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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