IPAD-DB ID | C00609 |
Name | NGX267 |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 0 H 1 8 N 2 O S |
Molecular Weight | 214.33g/mol |
IUPAC Name | (2S)-2-ethyl-8-methyl-1-thia-4, 8-diazaspiro[4.5]decan-3-one |
InChI | InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H, 3-7H2, 1-2H3, (H, 11, 13)/t8-/m0/s1 |
InChIKey | PHOZOHFUXHPOCK-QMMMGPOBSA-N |
Canonical SMILES | CCC1C(=O)NC2(S1)CCN(CC2)C |
PubChem CID | 10013505 |
DrugBank Accession Number | DB05152 |
CAS Registry Number | 503431-81-0 |
Molecular Weight(Computed by SwissADME) | 214.33 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 211.06 |
Density(Computed by ADMETlab 2.0) | 1.014 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 12 |
Flexibility(Computed by ADMETlab 2.0) | 0.083 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -0.884 |
LogD(Computed by ADMETlab 2.0) | 0.667 |
logP(Computed by ADMETlab 2.0) | 0.918 |
TPSA(Computed by SwissADME) | 57.64 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.59 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |