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CAS 380382-82-1 tert-butyl (4-(1,8-naphthyridin-2-yl)butyl)carbamate molecular structure lightbox
CAS RN: 380382-82-1

tert-butyl (4-(1,8-naphthyridin-2-yl)butyl)carbamate

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  • Product code: starshine_CAS380382-82-1
  • Purity/Analytical Methods: >99.0%
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380382-82-1 / tert-butyl N-[4-(1,8-naphthyridin-2-yl)butyl]carbamate

Standard CAS: 380382-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
380382-82-1
Multi CAS
No
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
InChI
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-11-5-4-8-14-10-9-13-7-6-12-18-15(13)20-14/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,21)
InChIKey
GPFIWUBNCKAAQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.71
TPSA
64.11

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.2
Consensus LogP
3.25
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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