CAS RN: 591778-68-6
CP 640186
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7 package records7 with current stock4 grade groups
- Product code: starshine_CAS591778-68-6
- Purity/Analytical Methods: >99.0%
591778-68-6 / [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
Basic Information
CAS
591778-68-6
Multi CAS
Yes
Molecular Formula
C30H35N3O3
Molecular Weight
485.600000
Exact Mass
485.267842
InChI
InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
InChIKey
LDQKDRLEMKIYMC-XMMPIXPASA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
14
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
142.08
TPSA
53.09
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
4.1
Consensus LogP
3.99
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
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)
-2.72
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
6
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