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CAS RN: 364071-16-9
OT-R antagonist 2
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS364071-16-9
- Purity/Analytical Methods: >99.0%
364071-16-9 / (2S,4E)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
Basic Information
CAS
364071-16-9
Multi CAS
No
Molecular Formula
C28H29N3O4
Molecular Weight
471.500000
Exact Mass
471.215806
InChI
InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)/b30-23+/t25-,26+/m0/s1
InChIKey
IBXGJPAYWMFXSF-OLFRMSBUSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.91
TPSA
91.23
LogP / Solubility
WLOGP
3.73
MLOGP
3.31
XLogP3
3.7
Consensus LogP
3.58
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95
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
4
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