Drug ID:   | NPD1282 |
Drug Name:   | |
Molecular Formula:   | C14H14O3 |
Canonical SMILES:   | COC1=CC(=O)OC(C1)/C=C/c1ccccc1 |
Standard InCHI:   | InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ |
Standard InCHIKey:   | XEAQIWGXBXCYFX-BQYQJAHWSA-N |
Max Developmental Stage:   | Approved |
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 | NPC286608 |
High Similarity | 1.0 | NPC169050 |
High Similarity | 0.9383 | NPC99240 |
High Similarity | 0.931 | NPC23453 |
High Similarity | 0.9268 | NPC127491 |
High Similarity | 0.9268 | NPC324835 |
High Similarity | 0.9268 | NPC308619 |
High Similarity | 0.9059 | NPC96625 |
High Similarity | 0.9048 | NPC53299 |
High Similarity | 0.9024 | NPC71795 |
High Similarity | 0.9024 | NPC89950 |
High Similarity | 0.878 | NPC167577 |
High Similarity | 0.878 | NPC78517 |
High Similarity | 0.8659 | NPC176228 |
High Similarity | 0.8642 | NPC175393 |
High Similarity | 0.8571 | NPC303245 |
High Similarity | 0.8537 | NPC3672 |
High Similarity | 0.8537 | NPC287790 |
Intermediate Similarity | 0.8444 | NPC472319 |
Intermediate Similarity | 0.8372 | NPC243289 |
Intermediate Similarity | 0.8372 | NPC208183 |
Intermediate Similarity | 0.8352 | NPC77273 |
Intermediate Similarity | 0.8315 | NPC304760 |
Intermediate Similarity | 0.8222 | NPC173443 |
Intermediate Similarity | 0.8211 | NPC98911 |
Intermediate Similarity | 0.8211 | NPC472318 |
Intermediate Similarity | 0.8182 | NPC58616 |
Intermediate Similarity | 0.8172 | NPC5472 |
Intermediate Similarity | 0.8144 | NPC234305 |
Intermediate Similarity | 0.8132 | NPC240108 |
Intermediate Similarity | 0.8132 | NPC213156 |
Intermediate Similarity | 0.8105 | NPC154517 |
Intermediate Similarity | 0.8105 | NPC135951 |
Intermediate Similarity | 0.8081 | NPC477251 |
Intermediate Similarity | 0.8061 | NPC85977 |
Intermediate Similarity | 0.8043 | NPC119631 |
Intermediate Similarity | 0.8021 | NPC80115 |
Intermediate Similarity | 0.8 | NPC47536 |
Intermediate Similarity | 0.8 | NPC89377 |
Intermediate Similarity | 0.7941 | NPC474157 |
Intermediate Similarity | 0.7921 | NPC40178 |
Intermediate Similarity | 0.7907 | NPC170484 |
Intermediate Similarity | 0.79 | NPC472316 |
Intermediate Similarity | 0.79 | NPC474376 |
Intermediate Similarity | 0.79 | NPC475203 |
Intermediate Similarity | 0.79 | NPC136962 |
Intermediate Similarity | 0.79 | NPC472315 |
Intermediate Similarity | 0.7879 | NPC242913 |
Intermediate Similarity | 0.7879 | NPC280616 |
Intermediate Similarity | 0.7879 | NPC171831 |
Intermediate Similarity | 0.7879 | NPC109637 |
Intermediate Similarity | 0.7826 | NPC220893 |
Intermediate Similarity | 0.7816 | NPC121800 |
Intermediate Similarity | 0.78 | NPC127676 |
Intermediate Similarity | 0.7778 | NPC82426 |
Intermediate Similarity | 0.7778 | NPC179686 |
Intermediate Similarity | 0.7778 | NPC475710 |
Intermediate Similarity | 0.7778 | NPC91820 |
Intermediate Similarity | 0.7742 | NPC185501 |
Intermediate Similarity | 0.7723 | NPC37115 |
Intermediate Similarity | 0.7714 | NPC308744 |
Intermediate Similarity | 0.7708 | NPC30361 |
Intermediate Similarity | 0.767 | NPC149545 |
Intermediate Similarity | 0.7647 | NPC32203 |
Intermediate Similarity | 0.7647 | NPC277788 |
Intermediate Similarity | 0.7647 | NPC206800 |
Intermediate Similarity | 0.7647 | NPC20485 |
Intermediate Similarity | 0.764 | NPC323103 |
Intermediate Similarity | 0.764 | NPC103387 |
Intermediate Similarity | 0.7629 | NPC249912 |
Intermediate Similarity | 0.7629 | NPC325499 |
Intermediate Similarity | 0.7629 | NPC276775 |
Intermediate Similarity | 0.7629 | NPC270654 |
Intermediate Similarity | 0.7629 | NPC92754 |
Intermediate Similarity | 0.7624 | NPC209632 |
Intermediate Similarity | 0.7624 | NPC128730 |
Intermediate Similarity | 0.7619 | NPC272524 |
Intermediate Similarity | 0.76 | NPC304638 |
Intermediate Similarity | 0.7586 | NPC50192 |
Intermediate Similarity | 0.7573 | NPC474364 |
Intermediate Similarity | 0.7556 | NPC270507 |
Intermediate Similarity | 0.7553 | NPC108026 |
Intermediate Similarity | 0.7551 | NPC78701 |
Intermediate Similarity | 0.7551 | NPC225060 |
Intermediate Similarity | 0.7551 | NPC35448 |
Intermediate Similarity | 0.7549 | NPC51174 |
Intermediate Similarity | 0.7549 | NPC176971 |
Intermediate Similarity | 0.7549 | NPC326447 |
Intermediate Similarity | 0.7525 | NPC114594 |
Intermediate Similarity | 0.75 | NPC273837 |
Intermediate Similarity | 0.7477 | NPC474685 |
Intermediate Similarity | 0.7476 | NPC475465 |
Intermediate Similarity | 0.7476 | NPC151530 |
Intermediate Similarity | 0.7476 | NPC472314 |
Intermediate Similarity | 0.7476 | NPC157473 |
Intermediate Similarity | 0.7475 | NPC146351 |
Intermediate Similarity | 0.7475 | NPC171843 |
Intermediate Similarity | 0.7475 | NPC118343 |
Intermediate Similarity | 0.7453 | NPC161611 |
Intermediate Similarity | 0.7426 | NPC474365 |
Intermediate Similarity | 0.7426 | NPC60679 |
Intermediate Similarity | 0.7426 | NPC301943 |
Intermediate Similarity | 0.7423 | NPC130398 |
Intermediate Similarity | 0.7407 | NPC476476 |
Intermediate Similarity | 0.7404 | NPC114741 |
Intermediate Similarity | 0.7404 | NPC269023 |
Intermediate Similarity | 0.7404 | NPC182549 |
Intermediate Similarity | 0.7404 | NPC281604 |
Intermediate Similarity | 0.7404 | NPC99846 |
Intermediate Similarity | 0.74 | NPC253746 |
Intermediate Similarity | 0.74 | NPC70624 |
Intermediate Similarity | 0.74 | NPC42211 |
Intermediate Similarity | 0.7391 | NPC294134 |
Intermediate Similarity | 0.7383 | NPC87069 |
Intermediate Similarity | 0.7358 | NPC234376 |
Intermediate Similarity | 0.7353 | NPC2518 |
Intermediate Similarity | 0.7353 | NPC269644 |
Intermediate Similarity | 0.7353 | NPC283546 |
Intermediate Similarity | 0.7349 | NPC311343 |
Intermediate Similarity | 0.7333 | NPC165212 |
Intermediate Similarity | 0.7327 | NPC94343 |
Intermediate Similarity | 0.7315 | NPC210092 |
Intermediate Similarity | 0.7308 | NPC260952 |
Intermediate Similarity | 0.73 | NPC325497 |
Intermediate Similarity | 0.7294 | NPC155429 |
Intermediate Similarity | 0.7294 | NPC326200 |
Intermediate Similarity | 0.729 | NPC265002 |
Intermediate Similarity | 0.7283 | NPC44546 |
Intermediate Similarity | 0.7282 | NPC288760 |
Intermediate Similarity | 0.7282 | NPC139891 |
Intermediate Similarity | 0.7282 | NPC227255 |
Intermediate Similarity | 0.7282 | NPC238115 |
Intermediate Similarity | 0.7282 | NPC472919 |
Intermediate Similarity | 0.7282 | NPC473855 |
Intermediate Similarity | 0.7264 | NPC323007 |
Intermediate Similarity | 0.7262 | NPC235059 |
Intermediate Similarity | 0.7262 | NPC16190 |
Intermediate Similarity | 0.7262 | NPC98880 |
Intermediate Similarity | 0.7262 | NPC169222 |
Intermediate Similarity | 0.7253 | NPC106313 |
Intermediate Similarity | 0.7248 | NPC149691 |
Intermediate Similarity | 0.7245 | NPC473347 |
Intermediate Similarity | 0.7238 | NPC206341 |
Intermediate Similarity | 0.7238 | NPC83628 |
Intermediate Similarity | 0.7238 | NPC184633 |
Intermediate Similarity | 0.7238 | NPC469636 |
Intermediate Similarity | 0.7238 | NPC265407 |
Intermediate Similarity | 0.7232 | NPC475827 |
Intermediate Similarity | 0.7232 | NPC474223 |
Intermediate Similarity | 0.7228 | NPC107101 |
Intermediate Similarity | 0.7228 | NPC13755 |
Intermediate Similarity | 0.7212 | NPC30594 |
Intermediate Similarity | 0.7212 | NPC37622 |
Intermediate Similarity | 0.72 | NPC175298 |
Intermediate Similarity | 0.72 | NPC179411 |
Intermediate Similarity | 0.7196 | NPC139946 |
Intermediate Similarity | 0.7196 | NPC477250 |
Intermediate Similarity | 0.7196 | NPC474314 |
Intermediate Similarity | 0.7196 | NPC470825 |
Intermediate Similarity | 0.7182 | NPC190298 |
Intermediate Similarity | 0.7182 | NPC128633 |
Intermediate Similarity | 0.7176 | NPC95289 |
Intermediate Similarity | 0.7174 | NPC288903 |
Intermediate Similarity | 0.7157 | NPC84325 |
Intermediate Similarity | 0.7157 | NPC307425 |
Intermediate Similarity | 0.7157 | NPC188895 |
Intermediate Similarity | 0.7156 | NPC87563 |
Intermediate Similarity | 0.7143 | NPC156648 |
Intermediate Similarity | 0.7143 | NPC281356 |
Intermediate Similarity | 0.7143 | NPC470391 |
Intermediate Similarity | 0.713 | NPC128368 |
Intermediate Similarity | 0.713 | NPC474176 |
Intermediate Similarity | 0.7129 | NPC203925 |
Intermediate Similarity | 0.7117 | NPC45104 |
Intermediate Similarity | 0.7115 | NPC269457 |
Intermediate Similarity | 0.7113 | NPC476484 |
Intermediate Similarity | 0.7111 | NPC469894 |
Intermediate Similarity | 0.7105 | NPC193484 |
Intermediate Similarity | 0.7103 | NPC476003 |
Intermediate Similarity | 0.7103 | NPC210089 |
Intermediate Similarity | 0.7103 | NPC43584 |
Intermediate Similarity | 0.7103 | NPC141068 |
Intermediate Similarity | 0.7103 | NPC25067 |
Intermediate Similarity | 0.7103 | NPC88868 |
Intermediate Similarity | 0.7103 | NPC231251 |
Intermediate Similarity | 0.7103 | NPC477247 |
Intermediate Similarity | 0.7103 | NPC183700 |
Intermediate Similarity | 0.7091 | NPC471616 |
Intermediate Similarity | 0.7091 | NPC473507 |
Intermediate Similarity | 0.7091 | NPC216387 |
Intermediate Similarity | 0.7083 | NPC9822 |
Intermediate Similarity | 0.708 | NPC193193 |
Intermediate Similarity | 0.708 | NPC31314 |
Intermediate Similarity | 0.7075 | NPC291837 |
Intermediate Similarity | 0.7054 | NPC265547 |
Intermediate Similarity | 0.7054 | NPC96705 |
Intermediate Similarity | 0.7048 | NPC119271 |
Intermediate Similarity | 0.7043 | NPC474254 |
Intermediate Similarity | 0.7043 | NPC474159 |
Intermediate Similarity | 0.7037 | NPC185840 |
TTD   | DNAP001624 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 5369129 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 230.09 |
ALogP   | 0.4444 |
MLogP   | 2.67 |
XLogP   | 4.783 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 35.53 |
RO5 Violation   | 0 |