IPAD-DB ID | S00025 |
Name | Methacycline hydrochloride |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 2 H 2 3 C l N 2 O 8 |
Molecular Weight | 478.9g/mol |
IUPAC Name | (4S, 4aR, 5S, 5aR, 12aR)-4-(dimethylamino)-1, 5, 10, 11, 12a-pentahydroxy-6-methylidene-3, 12-dioxo-4, 4a, 5, 5a-tetrahydrotetracene-2-carboxamide;hydrochloride |
InChI | InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14, 32)19(12)29;/h4-6, 10, 14-15, 17, 25-27, 30, 32H, 1H2, 2-3H3, (H2, 23, 31);1H/t10-, 14-, 15+, 17+, 22+;/m1./s1 |
InChIKey | VXPSARQTYDZXAO-CCHMMTNSSA-N |
Canonical SMILES | CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl |
PubChem CID | 54685047 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 478.88 |
Hac(Computed by SwissADME) | 33 |
Volume(Computed by ADMETlab 2.0) | 423.43 |
Density(Computed by ADMETlab 2.0) | 1.044 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 18 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 27 |
Flexibility(Computed by ADMETlab 2.0) | 0.074 |
Stero Centers(Computed by ADMETlab 2.0) | 7 |
LogS(Computed by ADMETlab 2.0) | -1.091 |
LogD(Computed by ADMETlab 2.0) | -0.107 |
logP(Computed by ADMETlab 2.0) | 0.022 |
TPSA(Computed by SwissADME) | 181.62 |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
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) | -8.43 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.11 |