CAS RN: 260264-93-5
GI 254023X
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10 package records10 with current stock2 grade groups
- Product code: starshine_CAS260264-93-5
- Purity/Analytical Methods: >99.0%
260264-93-5 / (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
Basic Information
CAS
260264-93-5
Multi CAS
No
Molecular Formula
C21H33N3O4
Molecular Weight
391.500000
Exact Mass
391.247107
SMILES
C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O
InChI
InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
InChIKey
GHVMTHKJUAOZJP-CGTJXYLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
107.47
TPSA
98.74
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.9
Consensus LogP
2.31
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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
4
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