Drug ID:   | NPD8259 |
Drug Name:   | |
Molecular Formula:   | C40H52O4 |
Canonical SMILES:   | CC(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C)C)C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C |
Standard InCHI:   | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3 |
Standard InCHIKey:   | MQZIGYBFDRPAKN-UHFFFAOYSA-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 | NPC74086 |
Intermediate Similarity | 0.8378 | NPC45782 |
Intermediate Similarity | 0.8214 | NPC32037 |
Intermediate Similarity | 0.8118 | NPC183736 |
Intermediate Similarity | 0.809 | NPC78159 |
Intermediate Similarity | 0.8052 | NPC173321 |
Intermediate Similarity | 0.7973 | NPC4638 |
Intermediate Similarity | 0.7927 | NPC158565 |
Intermediate Similarity | 0.7901 | NPC82666 |
Intermediate Similarity | 0.7895 | NPC96962 |
Intermediate Similarity | 0.7889 | NPC474328 |
Intermediate Similarity | 0.7826 | NPC471815 |
Intermediate Similarity | 0.7791 | NPC15807 |
Intermediate Similarity | 0.7778 | NPC110725 |
Intermediate Similarity | 0.7778 | NPC211230 |
Intermediate Similarity | 0.7738 | NPC225515 |
Intermediate Similarity | 0.7711 | NPC27817 |
Intermediate Similarity | 0.7701 | NPC94666 |
Intermediate Similarity | 0.7701 | NPC118648 |
Intermediate Similarity | 0.7701 | NPC475022 |
Intermediate Similarity | 0.7701 | NPC222613 |
Intermediate Similarity | 0.7692 | NPC23170 |
Intermediate Similarity | 0.7683 | NPC97173 |
Intermediate Similarity | 0.7654 | NPC171148 |
Intermediate Similarity | 0.7654 | NPC69383 |
Intermediate Similarity | 0.7654 | NPC313179 |
Intermediate Similarity | 0.7647 | NPC103486 |
Intermediate Similarity | 0.7647 | NPC48362 |
Intermediate Similarity | 0.7614 | NPC287079 |
Intermediate Similarity | 0.7614 | NPC141292 |
Intermediate Similarity | 0.7609 | NPC280725 |
Intermediate Similarity | 0.759 | NPC178852 |
Intermediate Similarity | 0.7582 | NPC134826 |
Intermediate Similarity | 0.7561 | NPC26504 |
Intermediate Similarity | 0.7561 | NPC250621 |
Intermediate Similarity | 0.7561 | NPC470525 |
Intermediate Similarity | 0.7556 | NPC19771 |
Intermediate Similarity | 0.7556 | NPC129913 |
Intermediate Similarity | 0.7529 | NPC121984 |
Intermediate Similarity | 0.7529 | NPC470298 |
Intermediate Similarity | 0.7528 | NPC310752 |
Intermediate Similarity | 0.7528 | NPC292491 |
Intermediate Similarity | 0.7528 | NPC471722 |
Intermediate Similarity | 0.75 | NPC19900 |
Intermediate Similarity | 0.75 | NPC196485 |
Intermediate Similarity | 0.75 | NPC474882 |
Intermediate Similarity | 0.75 | NPC474690 |
Intermediate Similarity | 0.75 | NPC245972 |
Intermediate Similarity | 0.7473 | NPC99380 |
Intermediate Similarity | 0.747 | NPC197659 |
Intermediate Similarity | 0.7468 | NPC474060 |
Intermediate Similarity | 0.7447 | NPC161147 |
Intermediate Similarity | 0.7444 | NPC68148 |
Intermediate Similarity | 0.7444 | NPC65615 |
Intermediate Similarity | 0.7416 | NPC58063 |
Intermediate Similarity | 0.7416 | NPC136548 |
Intermediate Similarity | 0.7412 | NPC2482 |
Intermediate Similarity | 0.7386 | NPC79573 |
Intermediate Similarity | 0.7386 | NPC470574 |
Intermediate Similarity | 0.7386 | NPC470177 |
Intermediate Similarity | 0.7386 | NPC187529 |
Intermediate Similarity | 0.7386 | NPC33881 |
Intermediate Similarity | 0.7381 | NPC478122 |
Intermediate Similarity | 0.7381 | NPC475994 |
Intermediate Similarity | 0.7381 | NPC231739 |
Intermediate Similarity | 0.7349 | NPC477708 |
Intermediate Similarity | 0.7349 | NPC1254 |
Intermediate Similarity | 0.734 | NPC96859 |
Intermediate Similarity | 0.734 | NPC328162 |
Intermediate Similarity | 0.734 | NPC305483 |
Intermediate Similarity | 0.7333 | NPC230387 |
Intermediate Similarity | 0.7333 | NPC475001 |
Intermediate Similarity | 0.7333 | NPC185059 |
Intermediate Similarity | 0.7333 | NPC7280 |
Intermediate Similarity | 0.7333 | NPC229612 |
Intermediate Similarity | 0.7326 | NPC470034 |
Intermediate Similarity | 0.7326 | NPC475863 |
Intermediate Similarity | 0.7326 | NPC6663 |
Intermediate Similarity | 0.7326 | NPC116797 |
Intermediate Similarity | 0.7326 | NPC136150 |
Intermediate Similarity | 0.7326 | NPC14151 |
Intermediate Similarity | 0.7326 | NPC55869 |
Intermediate Similarity | 0.7317 | NPC147438 |
Intermediate Similarity | 0.7312 | NPC80365 |
Intermediate Similarity | 0.7312 | NPC473162 |
Intermediate Similarity | 0.7312 | NPC299100 |
Intermediate Similarity | 0.7303 | NPC472974 |
Intermediate Similarity | 0.7303 | NPC145879 |
Intermediate Similarity | 0.7303 | NPC72133 |
Intermediate Similarity | 0.7303 | NPC51014 |
Intermediate Similarity | 0.7303 | NPC474778 |
Intermediate Similarity | 0.7303 | NPC474733 |
Intermediate Similarity | 0.7303 | NPC31564 |
Intermediate Similarity | 0.7303 | NPC474732 |
Intermediate Similarity | 0.7294 | NPC308038 |
Intermediate Similarity | 0.7294 | NPC281138 |
Intermediate Similarity | 0.7292 | NPC266955 |
Intermediate Similarity | 0.7283 | NPC36491 |
Intermediate Similarity | 0.7283 | NPC185936 |
Intermediate Similarity | 0.7283 | NPC168027 |
Intermediate Similarity | 0.7283 | NPC301244 |
Intermediate Similarity | 0.7283 | NPC19114 |
Intermediate Similarity | 0.7273 | NPC473246 |
Intermediate Similarity | 0.7273 | NPC53385 |
Intermediate Similarity | 0.7273 | NPC31086 |
Intermediate Similarity | 0.7263 | NPC474785 |
Intermediate Similarity | 0.7263 | NPC474938 |
Intermediate Similarity | 0.7263 | NPC472073 |
Intermediate Similarity | 0.7263 | NPC473161 |
Intermediate Similarity | 0.7263 | NPC472074 |
Intermediate Similarity | 0.7263 | NPC43747 |
Intermediate Similarity | 0.7262 | NPC325946 |
Intermediate Similarity | 0.7262 | NPC203403 |
Intermediate Similarity | 0.7253 | NPC474245 |
Intermediate Similarity | 0.7253 | NPC118011 |
Intermediate Similarity | 0.7253 | NPC1015 |
Intermediate Similarity | 0.7253 | NPC275740 |
Intermediate Similarity | 0.7253 | NPC472983 |
Intermediate Similarity | 0.7253 | NPC36668 |
Intermediate Similarity | 0.7253 | NPC31985 |
Intermediate Similarity | 0.7253 | NPC86319 |
Intermediate Similarity | 0.7241 | NPC158411 |
Intermediate Similarity | 0.7241 | NPC38796 |
Intermediate Similarity | 0.7241 | NPC212083 |
Intermediate Similarity | 0.7241 | NPC73882 |
Intermediate Similarity | 0.7241 | NPC93590 |
Intermediate Similarity | 0.7234 | NPC88310 |
Intermediate Similarity | 0.7234 | NPC180950 |
Intermediate Similarity | 0.7234 | NPC127063 |
Intermediate Similarity | 0.7229 | NPC114236 |
Intermediate Similarity | 0.7222 | NPC470523 |
Intermediate Similarity | 0.7222 | NPC472324 |
Intermediate Similarity | 0.7222 | NPC475740 |
Intermediate Similarity | 0.7222 | NPC109900 |
Intermediate Similarity | 0.7216 | NPC115899 |
Intermediate Similarity | 0.7215 | NPC106613 |
Intermediate Similarity | 0.7209 | NPC471514 |
Intermediate Similarity | 0.7209 | NPC172013 |
Intermediate Similarity | 0.7209 | NPC108955 |
Intermediate Similarity | 0.7209 | NPC287063 |
Intermediate Similarity | 0.7204 | NPC12722 |
Intermediate Similarity | 0.7204 | NPC263780 |
Intermediate Similarity | 0.7204 | NPC250575 |
Intermediate Similarity | 0.7195 | NPC201562 |
Intermediate Similarity | 0.7195 | NPC29542 |
Intermediate Similarity | 0.7195 | NPC186042 |
Intermediate Similarity | 0.7195 | NPC49737 |
Intermediate Similarity | 0.7195 | NPC323437 |
Intermediate Similarity | 0.7195 | NPC261316 |
Intermediate Similarity | 0.7191 | NPC132228 |
Intermediate Similarity | 0.7191 | NPC197823 |
Intermediate Similarity | 0.7191 | NPC36350 |
Intermediate Similarity | 0.7191 | NPC8518 |
Intermediate Similarity | 0.7191 | NPC263997 |
Intermediate Similarity | 0.7191 | NPC255174 |
Intermediate Similarity | 0.7176 | NPC189485 |
Intermediate Similarity | 0.7174 | NPC191684 |
Intermediate Similarity | 0.7174 | NPC46441 |
Intermediate Similarity | 0.7174 | NPC472325 |
Intermediate Similarity | 0.7172 | NPC213366 |
Intermediate Similarity | 0.7159 | NPC476082 |
Intermediate Similarity | 0.7159 | NPC312480 |
Intermediate Similarity | 0.7159 | NPC477786 |
Intermediate Similarity | 0.7159 | NPC477785 |
Intermediate Similarity | 0.7159 | NPC64600 |
Intermediate Similarity | 0.7159 | NPC16488 |
Intermediate Similarity | 0.7159 | NPC251475 |
Intermediate Similarity | 0.7159 | NPC169941 |
Intermediate Similarity | 0.7159 | NPC309309 |
Intermediate Similarity | 0.7159 | NPC477784 |
Intermediate Similarity | 0.7159 | NPC278648 |
Intermediate Similarity | 0.7159 | NPC291999 |
Intermediate Similarity | 0.7158 | NPC301534 |
Intermediate Similarity | 0.7158 | NPC250757 |
Intermediate Similarity | 0.7158 | NPC473158 |
Intermediate Similarity | 0.7158 | NPC249954 |
Intermediate Similarity | 0.7158 | NPC471153 |
Intermediate Similarity | 0.7143 | NPC53454 |
Intermediate Similarity | 0.7143 | NPC114540 |
Intermediate Similarity | 0.7143 | NPC32577 |
Intermediate Similarity | 0.7143 | NPC206060 |
Intermediate Similarity | 0.7143 | NPC472802 |
Intermediate Similarity | 0.7143 | NPC131470 |
Intermediate Similarity | 0.7143 | NPC158778 |
Intermediate Similarity | 0.7143 | NPC143767 |
Intermediate Similarity | 0.7143 | NPC473229 |
Intermediate Similarity | 0.7143 | NPC470524 |
Intermediate Similarity | 0.7143 | NPC263582 |
Intermediate Similarity | 0.7143 | NPC155332 |
Intermediate Similarity | 0.7128 | NPC217624 |
Intermediate Similarity | 0.7128 | NPC472977 |
Intermediate Similarity | 0.7128 | NPC473172 |
Intermediate Similarity | 0.7128 | NPC472976 |
Intermediate Similarity | 0.7128 | NPC166906 |
Intermediate Similarity | 0.7128 | NPC8993 |
Intermediate Similarity | 0.7128 | NPC181393 |
Intermediate Similarity | 0.7126 | NPC99308 |
Intermediate Similarity | 0.7126 | NPC473420 |
Intermediate Similarity | 0.7113 | NPC327431 |
Intermediate Similarity | 0.7111 | NPC327115 |
Molecular Weight   | 596.39 |
ALogP   | 7.6238 |
MLogP   | 5.42 |
XLogP   | 9.696 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 22 |
TPSA   | 74.6 |
RO5 Violation   | 1 |