CAS RN: 2044706-82-1

3H-Spiro[furo[3,4-c]pyridine-1,4′-piperidine] hydrochloride

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  • Product code: starshine_CAS2044706-82-1
  • Purity/Analytical Methods: >99.0%
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2044706-82-1 / spiro[3H-furo[3,4-c]pyridine-1,4'-piperidine];hydrochloride

Standard CAS: 2044706-82-1 Multi CAS: No

Basic Information

CAS
2044706-82-1
Multi CAS
No
Molecular Formula
C11H15ClN2O
Molecular Weight
226.700000
Exact Mass
226.087291
SMILES
C1CNCCC12C3=C(CO2)C=NC=C3.Cl
InChI
InChI=1S/C11H14N2O.ClH/c1-4-13-7-9-8-14-11(10(1)9)2-5-12-6-3-11;/h1,4,7,12H,2-3,5-6,8H2;1H
InChIKey
GGSVTLVYYKKILP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.55
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.06
TPSA
34.15

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.96

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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