CAS RN: 429676-93-7
CATHEPSIN G INHIBITOR I
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS429676-93-7
- Purity/Analytical Methods: >99.0%
429676-93-7 / [2-[3-[(1-benzoylpiperidin-4-yl)-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
Basic Information
CAS
429676-93-7
Multi CAS
No
Molecular Formula
C36H33N2O6P
Molecular Weight
620.600000
Exact Mass
620.207624
InChI
InChI=1S/C36H33N2O6P/c1-37(28-18-20-38(21-19-28)35(40)25-11-3-2-4-12-25)36(41)32-23-27-14-6-5-13-26(27)22-31(32)33(39)34(45(42,43)44)30-17-9-15-24-10-7-8-16-29(24)30/h2-17,22-23,28,34H,18-21H2,1H3,(H2,42,43,44)
InChIKey
GNOZQRKYZJSIPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
174.47
TPSA
115.22
LogP / Solubility
WLOGP
6.47
MLOGP
5.75
XLogP3
5.2
Consensus LogP
5.81
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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