IPAD-DB ID | D00003 |
Name | Rolitetracycline |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 7 H 3 3 N 3 O 8 |
Molecular Weight | 527.6 g/mol |
IUPAC Name | (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
InChI | InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1 |
InChIKey | IKQRPFTXKQQLJF-IAHYZSEUSA-N |
Canonical SMILES | CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O |
PubChem CID | 54682938 |
DrugBank Accession Number | DB01301 |
CAS Registry Number | 751-97-3 |
Molecular Weight(Computed by SwissADME) | 527.57 |
Hac(Computed by SwissADME) | 38 |
Volume(Computed by ADMETlab 2.0) | 514.986 |
Density(Computed by ADMETlab 2.0) | 1.024 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 5 |
nHet(Computed by ADMETlab 2.0) | 11 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 31 |
Flexibility(Computed by ADMETlab 2.0) | 0.161 |
Stero Centers(Computed by ADMETlab 2.0) | 7 |
LogS(Computed by ADMETlab 2.0) | -1.861 |
LogD(Computed by ADMETlab 2.0) | 0.195 |
logP(Computed by ADMETlab 2.0) | 0.966 |
TPSA(Computed by SwissADME) | 170.87 |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | -8.61 |
Lipinski(Computed by SwissADME) | 3 |
Ghose(Computed by SwissADME) | 3 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.11 |