CAS RN: 1431368-48-7
GSK-LSD1
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS1431368-48-7
- Purity/Analytical Methods: >99.0%
1431368-48-7 / N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
Basic Information
CAS
1431368-48-7
Multi CAS
No
Molecular Formula
C14H20N2
Molecular Weight
216.320000
Exact Mass
216.162649
SMILES
C1CNCCC1N[C@@H]2C[C@H]2C3=CC=CC=C3
InChI
InChI=1S/C14H20N2/c1-2-4-11(5-3-1)13-10-14(13)16-12-6-8-15-9-7-12/h1-5,12-16H,6-10H2
InChIKey
BASFYRLYJAZPPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.62
TPSA
24.06
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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