Drug ID:   | NPD2466 |
Drug Name:   | Esmirtazapine |
Molecular Formula:   | C17H19N3 |
Canonical SMILES:   | CN1CCN2[C@H](C1)c1ccccc1Cc1c2nccc1 |
Standard InCHI:   | InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1 |
Standard InCHIKey:   | RONZAEMNMFQXRA-MRXNPFEDSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.7847 | NPC476322 |
Intermediate Similarity | 0.7838 | NPC101165 |
Intermediate Similarity | 0.7834 | NPC40070 |
Intermediate Similarity | 0.7801 | NPC143603 |
Intermediate Similarity | 0.7801 | NPC91958 |
Intermediate Similarity | 0.777 | NPC69914 |
Intermediate Similarity | 0.773 | NPC471402 |
Intermediate Similarity | 0.773 | NPC240136 |
Intermediate Similarity | 0.773 | NPC297486 |
Intermediate Similarity | 0.7725 | NPC317054 |
Intermediate Similarity | 0.7708 | NPC329825 |
Intermediate Similarity | 0.7703 | NPC476131 |
Intermediate Similarity | 0.7697 | NPC251722 |
Intermediate Similarity | 0.7697 | NPC314102 |
Intermediate Similarity | 0.7671 | NPC245244 |
Intermediate Similarity | 0.7671 | NPC146373 |
Intermediate Similarity | 0.7671 | NPC166424 |
Intermediate Similarity | 0.7639 | NPC182570 |
Intermediate Similarity | 0.7639 | NPC48564 |
Intermediate Similarity | 0.7639 | NPC265605 |
Intermediate Similarity | 0.7534 | NPC290094 |
Intermediate Similarity | 0.7533 | NPC282398 |
Intermediate Similarity | 0.7484 | NPC315348 |
Intermediate Similarity | 0.7484 | NPC316811 |
Intermediate Similarity | 0.7484 | NPC32002 |
Intermediate Similarity | 0.7483 | NPC471322 |
Intermediate Similarity | 0.7452 | NPC20144 |
Intermediate Similarity | 0.7383 | NPC202957 |
Intermediate Similarity | 0.7383 | NPC169625 |
Intermediate Similarity | 0.7378 | NPC469897 |
Intermediate Similarity | 0.7362 | NPC476219 |
Intermediate Similarity | 0.7362 | NPC476297 |
Intermediate Similarity | 0.7358 | NPC86288 |
Intermediate Similarity | 0.7357 | NPC27802 |
Intermediate Similarity | 0.7349 | NPC470203 |
Intermediate Similarity | 0.7346 | NPC470233 |
Intermediate Similarity | 0.7343 | NPC84268 |
Intermediate Similarity | 0.7308 | NPC169433 |
Intermediate Similarity | 0.7297 | NPC46358 |
Intermediate Similarity | 0.7289 | NPC470204 |
Intermediate Similarity | 0.7285 | NPC89490 |
Intermediate Similarity | 0.7248 | NPC27740 |
Intermediate Similarity | 0.7244 | NPC150259 |
Intermediate Similarity | 0.7237 | NPC475105 |
Intermediate Similarity | 0.7237 | NPC475090 |
Intermediate Similarity | 0.7237 | NPC329896 |
Intermediate Similarity | 0.7229 | NPC56765 |
Intermediate Similarity | 0.716 | NPC195507 |
Intermediate Similarity | 0.716 | NPC21605 |
Intermediate Similarity | 0.716 | NPC470111 |
Intermediate Similarity | 0.716 | NPC2165 |
Intermediate Similarity | 0.7152 | NPC88097 |
Intermediate Similarity | 0.7143 | NPC204141 |
Intermediate Similarity | 0.7143 | NPC256893 |
Intermediate Similarity | 0.7143 | NPC76540 |
Intermediate Similarity | 0.7135 | NPC116961 |
Intermediate Similarity | 0.7108 | NPC51054 |
Intermediate Similarity | 0.7105 | NPC471313 |
Intermediate Similarity | 0.7105 | NPC471311 |
Intermediate Similarity | 0.7091 | NPC138842 |
Intermediate Similarity | 0.7083 | NPC122141 |
Intermediate Similarity | 0.7063 | NPC473868 |
Intermediate Similarity | 0.7063 | NPC63157 |
Intermediate Similarity | 0.7055 | NPC201380 |
Intermediate Similarity | 0.7055 | NPC477974 |
Intermediate Similarity | 0.7055 | NPC179787 |
Intermediate Similarity | 0.7044 | NPC73767 |
Intermediate Similarity | 0.7041 | NPC225018 |
Intermediate Similarity | 0.7024 | NPC318065 |
Intermediate Similarity | 0.7024 | NPC206819 |
Intermediate Similarity | 0.7012 | NPC321911 |
Intermediate Similarity | 0.7 | NPC478182 |
Intermediate Similarity | 0.7 | NPC469779 |
Intermediate Similarity | 0.7 | NPC469784 |
Intermediate Similarity | 0.7 | NPC469768 |
Intermediate Similarity | 0.7 | NPC469783 |
Intermediate Similarity | 0.7 | NPC469767 |
Intermediate Similarity | 0.7 | NPC469761 |
Intermediate Similarity | 0.7 | NPC469780 |
Remote Similarity | 0.6994 | NPC63545 |
Remote Similarity | 0.6994 | NPC143872 |
Remote Similarity | 0.6988 | NPC325903 |
Remote Similarity | 0.6971 | NPC280852 |
Remote Similarity | 0.6957 | NPC469766 |
Remote Similarity | 0.6951 | NPC469811 |
Remote Similarity | 0.6949 | NPC16659 |
Remote Similarity | 0.6941 | NPC471177 |
Remote Similarity | 0.6941 | NPC59779 |
Remote Similarity | 0.6941 | NPC124542 |
Remote Similarity | 0.6937 | NPC110126 |
Remote Similarity | 0.6923 | NPC300238 |
Remote Similarity | 0.6923 | NPC41257 |
Remote Similarity | 0.6923 | NPC324611 |
Remote Similarity | 0.6918 | NPC65408 |
Remote Similarity | 0.6918 | NPC84911 |
Remote Similarity | 0.6915 | NPC469308 |
Remote Similarity | 0.6901 | NPC90723 |
Remote Similarity | 0.6899 | NPC198988 |
Remote Similarity | 0.6897 | NPC235843 |
Remote Similarity | 0.6893 | NPC265710 |
Remote Similarity | 0.6892 | NPC81561 |
Remote Similarity | 0.6882 | NPC215584 |
Remote Similarity | 0.6882 | NPC44773 |
Remote Similarity | 0.6864 | NPC193740 |
Remote Similarity | 0.6864 | NPC286427 |
Remote Similarity | 0.6864 | NPC167635 |
Remote Similarity | 0.6864 | NPC129721 |
Remote Similarity | 0.6855 | NPC261195 |
Remote Similarity | 0.6855 | NPC96102 |
Remote Similarity | 0.6855 | NPC29886 |
Remote Similarity | 0.6855 | NPC325252 |
Remote Similarity | 0.6832 | NPC104483 |
Remote Similarity | 0.6824 | NPC293487 |
Remote Similarity | 0.6824 | NPC476566 |
Remote Similarity | 0.6824 | NPC148140 |
Remote Similarity | 0.6824 | NPC477591 |
Remote Similarity | 0.6821 | NPC56233 |
Remote Similarity | 0.6821 | NPC49217 |
Remote Similarity | 0.6821 | NPC98187 |
Remote Similarity | 0.6816 | NPC307191 |
Remote Similarity | 0.6813 | NPC105127 |
Remote Similarity | 0.681 | NPC477977 |
Remote Similarity | 0.6805 | NPC476464 |
Remote Similarity | 0.68 | NPC201634 |
Remote Similarity | 0.6784 | NPC81229 |
Remote Similarity | 0.6784 | NPC255229 |
Remote Similarity | 0.6783 | NPC231655 |
Remote Similarity | 0.6766 | NPC53947 |
Remote Similarity | 0.6766 | NPC33421 |
Remote Similarity | 0.6765 | NPC236711 |
Remote Similarity | 0.6763 | NPC471178 |
Remote Similarity | 0.6748 | NPC476454 |
Remote Similarity | 0.6746 | NPC120070 |
Remote Similarity | 0.6743 | NPC194411 |
Remote Similarity | 0.6742 | NPC473380 |
Remote Similarity | 0.6742 | NPC240088 |
Remote Similarity | 0.674 | NPC108011 |
Remote Similarity | 0.6733 | NPC162689 |
Remote Similarity | 0.6733 | NPC54102 |
Remote Similarity | 0.6727 | NPC314372 |
Remote Similarity | 0.6727 | NPC469525 |
Remote Similarity | 0.6725 | NPC474880 |
Remote Similarity | 0.6725 | NPC475990 |
Remote Similarity | 0.6725 | NPC221786 |
Remote Similarity | 0.6724 | NPC478183 |
Remote Similarity | 0.6714 | NPC83987 |
Remote Similarity | 0.6708 | NPC471312 |
Remote Similarity | 0.6707 | NPC190296 |
Remote Similarity | 0.6705 | NPC478184 |
Remote Similarity | 0.6705 | NPC317105 |
Remote Similarity | 0.6688 | NPC122718 |
Remote Similarity | 0.6687 | NPC279081 |
Remote Similarity | 0.6687 | NPC59084 |
Remote Similarity | 0.6687 | NPC288838 |
Remote Similarity | 0.6687 | NPC2949 |
Remote Similarity | 0.6686 | NPC229173 |
Remote Similarity | 0.6685 | NPC150048 |
Remote Similarity | 0.6685 | NPC203754 |
Remote Similarity | 0.6685 | NPC472289 |
Remote Similarity | 0.6667 | NPC105818 |
Remote Similarity | 0.6667 | NPC24678 |
Remote Similarity | 0.6648 | NPC91895 |
Remote Similarity | 0.6647 | NPC114209 |
Remote Similarity | 0.6647 | NPC194881 |
Remote Similarity | 0.6647 | NPC478185 |
Remote Similarity | 0.6645 | NPC215519 |
Remote Similarity | 0.6629 | NPC297034 |
Remote Similarity | 0.6629 | NPC471579 |
Remote Similarity | 0.6629 | NPC37423 |
Remote Similarity | 0.6629 | NPC275305 |
Remote Similarity | 0.6628 | NPC80681 |
Remote Similarity | 0.6627 | NPC285731 |
Remote Similarity | 0.661 | NPC82331 |
Remote Similarity | 0.6609 | NPC271797 |
Remote Similarity | 0.6609 | NPC21174 |
Remote Similarity | 0.6609 | NPC247987 |
Remote Similarity | 0.6604 | NPC82295 |
Remote Similarity | 0.6592 | NPC474958 |
Remote Similarity | 0.6588 | NPC469763 |
Remote Similarity | 0.6588 | NPC73952 |
Remote Similarity | 0.6588 | NPC200214 |
Remote Similarity | 0.6588 | NPC469765 |
Remote Similarity | 0.6588 | NPC469760 |
Remote Similarity | 0.6588 | NPC259644 |
Remote Similarity | 0.6588 | NPC469786 |
Remote Similarity | 0.6588 | NPC25008 |
Remote Similarity | 0.6585 | NPC230002 |
Remote Similarity | 0.6571 | NPC477975 |
Remote Similarity | 0.657 | NPC216643 |
Remote Similarity | 0.6556 | NPC68354 |
Remote Similarity | 0.6554 | NPC32534 |
Remote Similarity | 0.655 | NPC80597 |
Remote Similarity | 0.655 | NPC212376 |
Remote Similarity | 0.655 | NPC70922 |
Remote Similarity | 0.655 | NPC75540 |
Remote Similarity | 0.655 | NPC211572 |
Remote Similarity | 0.6548 | NPC471957 |
Remote Similarity | 0.6543 | NPC218268 |
Remote Similarity | 0.6532 | NPC6436 |
Remote Similarity | 0.6529 | NPC469975 |
TTD   | |
DrugBank   | DB06678 |
ChEMBL   | CHEMBL1366933 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   | 61337-87-9 |
Molecular Weight   | 265.16 |
ALogP   | 0.5693 |
MLogP   | 3 |
XLogP   | 3.613 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 1 |
TPSA   | 19.37 |
RO5 Violation   | 0 |