IPAD-DB ID | S00006 |
Name | S-3 |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 5 C l 2 N O 2 |
Molecular Weight | 382.3 g/mol |
IUPAC Name | 2-(2-chloro-2, 2-diphenylacetyl)oxyethyl-diethylazanium;chloride |
InChI | InChI=1S/C20H24ClNO2.ClH/c1-3-22(4-2)15-16-24-19(23)20(21, 17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H, 3-4, 15-16H2, 1-2H3;1H |
InChIKey | UFSBFMDTWVPCIA-UHFFFAOYSA-N |
Canonical SMILES | CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C |
PubChem CID | 40585 |
DrugBank Accession Number | - |
CAS Registry Number | 902-83-0 |
Molecular Weight(Computed by SwissADME) | 505.2 |
Hac(Computed by SwissADME) | 28 |
Volume(Computed by ADMETlab 2.0) | 412.969 |
Density(Computed by ADMETlab 2.0) | 1.218 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.389 |
Stero Centers(Computed by ADMETlab 2.0) | 3 |
LogS(Computed by ADMETlab 2.0) | -7.71 |
LogD(Computed by ADMETlab 2.0) | 3.527 |
logP(Computed by ADMETlab 2.0) | 6.232 |
TPSA(Computed by SwissADME) | 59.32 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 7 |
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) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.98 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 2 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |