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CAS 248922-46-5 PD0176078 molecular structure lightbox
CAS RN: 248922-46-5

PD0176078

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS248922-46-5
  • Purity/Analytical Methods: >99.0%
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248922-46-5 / (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-(methylamino)pentanamide

Standard CAS: 248922-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
248922-46-5
Multi CAS
No
Molecular Formula
C23H30F2N2O
Molecular Weight
388.500000
Exact Mass
388.232620
SMILES
CC(C)C[C@@H](C(=O)NCCCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)NC
InChI
InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKey
QGJKMAIASNMXFI-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
109.19
TPSA
41.13

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
5.2
Consensus LogP
4.64
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8

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

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