CAS RN: 1678515-13-3
TASIN-1 hydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1678515-13-3
- Purity/Analytical Methods: >99.0%
1678515-13-3 / 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine;hydrochloride
Basic Information
CAS
1678515-13-3
Multi CAS
No
Molecular Formula
C18H29ClN2O3S
Molecular Weight
389.000000
Exact Mass
388.158742
SMILES
CC1CCN(CC1)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)OC.Cl
InChI
InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)16-9-13-20(14-10-16)24(21,22)18-5-3-17(23-2)4-6-18;/h3-6,15-16H,7-14H2,1-2H3;1H
InChIKey
TXDTUQPRRXNCLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.99
TPSA
49.85
LogP / Solubility
WLOGP
3
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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