CAS RN: 174635-69-9
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- Product code: starshine_CAS174635-69-9
- Purity/Analytical Methods: >99.0%
174635-69-9 / 3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Basic Information
CAS
174635-69-9
Multi CAS
No
Molecular Formula
C26H24N2O
Molecular Weight
380.500000
Exact Mass
380.188863
SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C
InChI
InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKey
MQNYRKWJSMQECI-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
118.86
TPSA
41.99
LogP / Solubility
WLOGP
6.09
MLOGP
5.38
XLogP3
5.9
Consensus LogP
5.79
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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