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CAS RN: 913548-29-5
1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea
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- Product code: starshine_CAS913548-29-5
- Purity/Analytical Methods: >99.0%
913548-29-5 / 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea
Basic Information
CAS
913548-29-5
Multi CAS
No
Molecular Formula
C18H29N3O2
Molecular Weight
319.400000
Exact Mass
319.225977
InChI
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
InChIKey
HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
87.85
TPSA
61.44
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7.5
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