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CAS 312752-85-5 YM758 molecular structure lightbox
CAS RN: 312752-85-5

YM758

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  • Product code: starshine_CAS312752-85-5
  • Purity/Analytical Methods: >99.0%
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312752-85-5 / N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluorobenzamide

Standard CAS: 312752-85-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
312752-85-5
Multi CAS
Yes
Molecular Formula
C26FH32N3O4
Molecular Weight
469.500000
Exact Mass
469.237685
InChI
InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKey
MWLKUSHZNSYRKK-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
126.56
TPSA
71.11

LogP / Solubility

WLOGP
2.87
MLOGP
2.56
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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