Drug ID:   | NPD9023 |
Drug Name:   | |
Molecular Formula:   | C6H13NO3 |
Canonical SMILES:   | C[C@@H]([C@@H]([C@@H](C(=O)O)N)C)O |
Standard InCHI:   | InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1 |
Standard InCHIKey:   | OSCCDBFHNMXNME-YUPRTTJUSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
High Similarity | 1.0 | NPC190385 |
Intermediate Similarity | 0.8491 | NPC226027 |
Intermediate Similarity | 0.8491 | NPC84636 |
Intermediate Similarity | 0.8491 | NPC174246 |
Intermediate Similarity | 0.8491 | NPC43204 |
Intermediate Similarity | 0.8148 | NPC245027 |
Intermediate Similarity | 0.8148 | NPC62045 |
Intermediate Similarity | 0.8148 | NPC162620 |
Intermediate Similarity | 0.7736 | NPC118459 |
Intermediate Similarity | 0.7736 | NPC327698 |
Intermediate Similarity | 0.7619 | NPC106216 |
Intermediate Similarity | 0.7619 | NPC88898 |
Intermediate Similarity | 0.7547 | NPC126925 |
Intermediate Similarity | 0.7547 | NPC325097 |
Intermediate Similarity | 0.7547 | NPC132307 |
Intermediate Similarity | 0.75 | NPC93888 |
Intermediate Similarity | 0.75 | NPC270805 |
Intermediate Similarity | 0.7455 | NPC136159 |
Intermediate Similarity | 0.7273 | NPC196359 |
Intermediate Similarity | 0.7273 | NPC221764 |
Intermediate Similarity | 0.7273 | NPC78312 |
Intermediate Similarity | 0.7273 | NPC135539 |
Intermediate Similarity | 0.7258 | NPC316826 |
Intermediate Similarity | 0.7258 | NPC317143 |
Intermediate Similarity | 0.7213 | NPC318260 |
Intermediate Similarity | 0.7164 | NPC107224 |
Intermediate Similarity | 0.7143 | NPC327170 |
Intermediate Similarity | 0.7143 | NPC68974 |
Intermediate Similarity | 0.7143 | NPC329564 |
Intermediate Similarity | 0.7018 | NPC140872 |
Intermediate Similarity | 0.7018 | NPC93081 |
Remote Similarity | 0.6984 | NPC321468 |
Remote Similarity | 0.6984 | NPC327748 |
Remote Similarity | 0.6981 | NPC326992 |
Remote Similarity | 0.6981 | NPC121517 |
Remote Similarity | 0.6981 | NPC168375 |
Remote Similarity | 0.6935 | NPC317147 |
Remote Similarity | 0.6897 | NPC324825 |
Remote Similarity | 0.6897 | NPC316231 |
Remote Similarity | 0.6897 | NPC112890 |
Remote Similarity | 0.6885 | NPC2801 |
Remote Similarity | 0.6825 | NPC327895 |
Remote Similarity | 0.6825 | NPC93861 |
Remote Similarity | 0.6825 | NPC112224 |
Remote Similarity | 0.6825 | NPC43169 |
Remote Similarity | 0.6786 | NPC208793 |
Remote Similarity | 0.6786 | NPC285322 |
Remote Similarity | 0.678 | NPC137958 |
Remote Similarity | 0.678 | NPC273330 |
Remote Similarity | 0.6727 | NPC167986 |
Remote Similarity | 0.6727 | NPC291186 |
Remote Similarity | 0.6724 | NPC327542 |
Remote Similarity | 0.6724 | NPC153370 |
Remote Similarity | 0.6721 | NPC322091 |
Remote Similarity | 0.6721 | NPC60672 |
Remote Similarity | 0.6716 | NPC472609 |
Remote Similarity | 0.6716 | NPC160661 |
Remote Similarity | 0.6711 | NPC314466 |
Remote Similarity | 0.6667 | NPC66043 |
Remote Similarity | 0.6667 | NPC309658 |
Remote Similarity | 0.6667 | NPC322946 |
Remote Similarity | 0.661 | NPC328378 |
Remote Similarity | 0.6557 | NPC197087 |
Remote Similarity | 0.6557 | NPC190184 |
Remote Similarity | 0.6552 | NPC101249 |
Remote Similarity | 0.6528 | NPC185084 |
Remote Similarity | 0.6508 | NPC38463 |
Remote Similarity | 0.6491 | NPC329263 |
Remote Similarity | 0.6456 | NPC320936 |
Remote Similarity | 0.6452 | NPC279661 |
Remote Similarity | 0.6452 | NPC316889 |
Remote Similarity | 0.6452 | NPC321118 |
Remote Similarity | 0.6452 | NPC183845 |
Remote Similarity | 0.6438 | NPC476248 |
Remote Similarity | 0.6429 | NPC276294 |
Remote Similarity | 0.6406 | NPC278209 |
Remote Similarity | 0.6393 | NPC155512 |
Remote Similarity | 0.6364 | NPC53449 |
Remote Similarity | 0.6338 | NPC472579 |
Remote Similarity | 0.6316 | NPC323974 |
Remote Similarity | 0.6308 | NPC189301 |
Remote Similarity | 0.6308 | NPC176164 |
Remote Similarity | 0.6286 | NPC118524 |
Remote Similarity | 0.6286 | NPC188231 |
Remote Similarity | 0.6286 | NPC222327 |
Remote Similarity | 0.625 | NPC219143 |
Remote Similarity | 0.625 | NPC226265 |
Remote Similarity | 0.625 | NPC325985 |
Remote Similarity | 0.6226 | NPC21290 |
Remote Similarity | 0.6226 | NPC116709 |
Remote Similarity | 0.6226 | NPC272614 |
Remote Similarity | 0.6212 | NPC254541 |
Remote Similarity | 0.6184 | NPC472594 |
Remote Similarity | 0.6143 | NPC470108 |
Remote Similarity | 0.6111 | NPC15864 |
Remote Similarity | 0.6104 | NPC37681 |
Remote Similarity | 0.6102 | NPC49952 |
Remote Similarity | 0.6102 | NPC136476 |
Remote Similarity | 0.6094 | NPC322573 |
Remote Similarity | 0.6094 | NPC327831 |
Remote Similarity | 0.6076 | NPC219340 |
Remote Similarity | 0.6071 | NPC326212 |
Remote Similarity | 0.6071 | NPC237525 |
Remote Similarity | 0.6066 | NPC193989 |
Remote Similarity | 0.6066 | NPC152451 |
Remote Similarity | 0.6066 | NPC170739 |
Remote Similarity | 0.6061 | NPC319279 |
Remote Similarity | 0.6061 | NPC245346 |
Remote Similarity | 0.6061 | NPC302003 |
Remote Similarity | 0.6061 | NPC11433 |
Remote Similarity | 0.6056 | NPC470109 |
Remote Similarity | 0.6038 | NPC316685 |
Remote Similarity | 0.6034 | NPC319680 |
Remote Similarity | 0.6034 | NPC198301 |
Remote Similarity | 0.6027 | NPC476291 |
Remote Similarity | 0.6027 | NPC478256 |
Remote Similarity | 0.6 | NPC477729 |
Remote Similarity | 0.6 | NPC181588 |
Remote Similarity | 0.6 | NPC18188 |
Remote Similarity | 0.5972 | NPC470110 |
Remote Similarity | 0.597 | NPC321536 |
Remote Similarity | 0.597 | NPC268927 |
Remote Similarity | 0.597 | NPC473599 |
Remote Similarity | 0.597 | NPC320598 |
Remote Similarity | 0.597 | NPC276928 |
Remote Similarity | 0.597 | NPC64250 |
Remote Similarity | 0.5968 | NPC315977 |
Remote Similarity | 0.5926 | NPC9294 |
Remote Similarity | 0.5921 | NPC472595 |
Remote Similarity | 0.5909 | NPC8979 |
Remote Similarity | 0.5902 | NPC121062 |
Remote Similarity | 0.5902 | NPC29222 |
Remote Similarity | 0.5902 | NPC227850 |
Remote Similarity | 0.5902 | NPC96966 |
Remote Similarity | 0.5882 | NPC143722 |
Remote Similarity | 0.5867 | NPC315897 |
Remote Similarity | 0.5867 | NPC55274 |
Remote Similarity | 0.5862 | NPC107645 |
Remote Similarity | 0.5833 | NPC297220 |
Remote Similarity | 0.5818 | NPC63621 |
Remote Similarity | 0.5811 | NPC476285 |
Remote Similarity | 0.5797 | NPC118429 |
Remote Similarity | 0.5781 | NPC263065 |
Remote Similarity | 0.5781 | NPC474322 |
Remote Similarity | 0.5781 | NPC123814 |
Remote Similarity | 0.5781 | NPC317815 |
Remote Similarity | 0.5781 | NPC329495 |
Remote Similarity | 0.5781 | NPC189178 |
Remote Similarity | 0.5775 | NPC41429 |
Remote Similarity | 0.5775 | NPC50047 |
Remote Similarity | 0.5738 | NPC204364 |
Remote Similarity | 0.5714 | NPC50457 |
Remote Similarity | 0.5714 | NPC27359 |
Remote Similarity | 0.5714 | NPC295832 |
Remote Similarity | 0.5714 | NPC327252 |
Remote Similarity | 0.5714 | NPC198398 |
Remote Similarity | 0.5714 | NPC327272 |
Remote Similarity | 0.5714 | NPC125736 |
Remote Similarity | 0.5696 | NPC233108 |
Remote Similarity | 0.5692 | NPC19676 |
Remote Similarity | 0.5692 | NPC272396 |
Remote Similarity | 0.5692 | NPC323401 |
Remote Similarity | 0.5672 | NPC10262 |
Remote Similarity | 0.5672 | NPC65832 |
Remote Similarity | 0.5672 | NPC311668 |
Remote Similarity | 0.5663 | NPC145748 |
Remote Similarity | 0.5663 | NPC155670 |
Remote Similarity | 0.5663 | NPC95478 |
Remote Similarity | 0.5658 | NPC141325 |
Remote Similarity | 0.5652 | NPC471129 |
Remote Similarity | 0.5641 | NPC476130 |
Remote Similarity | 0.5641 | NPC476324 |
Remote Similarity | 0.5634 | NPC103130 |
Remote Similarity | 0.5634 | NPC226453 |
Remote Similarity | 0.5634 | NPC145658 |
Remote Similarity | 0.5634 | NPC289691 |
Remote Similarity | 0.5625 | NPC200550 |
Remote Similarity | 0.5625 | NPC155156 |
Remote Similarity | 0.5616 | NPC314221 |
Remote Similarity | 0.5616 | NPC60424 |
Remote Similarity | 0.5614 | NPC316217 |
Remote Similarity | 0.5614 | NPC222792 |
Remote Similarity | 0.5606 | NPC102815 |
Remote Similarity | 0.5604 | NPC160066 |
Molecular Weight   | 147.09 |
ALogP   | -1.4728 |
MLogP   | 1.68 |
XLogP   | -2.841 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 83.55 |
RO5 Violation   | 0 |