NPASS drugs

Drug Information

Drug ID:	NPD4752
Drug Name:
Molecular Formula:	C21H30O4
Canonical SMILES:	COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C
Standard InCHI:	"InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1"
Standard InCHIKey:	WTKBZJAWPZXKJU-NLEAXPPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4752

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	81766
0.1-0.2	116468
0.2-0.3	12359
0.3-0.4	861
0.4-0.5	204
0.5-0.6	47
0.6-0.7	23
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC137972
High Similarity	1.0	NPC200513
Intermediate Similarity	0.8039	NPC172298
Intermediate Similarity	0.7115	NPC106416
Intermediate Similarity	0.7115	NPC86316
Intermediate Similarity	0.7115	NPC609165
Intermediate Similarity	0.7059	NPC589015
Remote Similarity	0.6981	NPC58928
Remote Similarity	0.68	NPC260473
Remote Similarity	0.68	NPC171512
Remote Similarity	0.68	NPC579132
Remote Similarity	0.6792	NPC195777
Remote Similarity	0.6792	NPC92681
Remote Similarity	0.6667	NPC479457
Remote Similarity	0.6667	NPC228130
Remote Similarity	0.6545	NPC547184
Remote Similarity	0.6538	NPC190907
Remote Similarity	0.6481	NPC10709
Remote Similarity	0.6481	NPC175914
Remote Similarity	0.6415	NPC236785
Remote Similarity	0.6415	NPC169949
Remote Similarity	0.6415	NPC111780
Remote Similarity	0.6415	NPC205761
Remote Similarity	0.6415	NPC219480
Remote Similarity	0.6415	NPC147784
Remote Similarity	0.6364	NPC479461
Remote Similarity	0.6182	NPC142801
Remote Similarity	0.6182	NPC101864
Remote Similarity	0.6182	NPC608380
Remote Similarity	0.6071	NPC294575
Remote Similarity	0.5965	NPC51486
Remote Similarity	0.5965	NPC141733
Remote Similarity	0.5862	NPC326176
Remote Similarity	0.5862	NPC139692
Remote Similarity	0.5862	NPC247047
Remote Similarity	0.5862	NPC593206
Remote Similarity	0.5789	NPC78949
Remote Similarity	0.5714	NPC503620
Remote Similarity	0.569	NPC4659
Remote Similarity	0.569	NPC195855
Remote Similarity	0.5593	NPC511962
Remote Similarity	0.5536	NPC166797
Remote Similarity	0.5517	NPC250667
Remote Similarity	0.5517	NPC494692
Remote Similarity	0.55	NPC65661
Remote Similarity	0.55	NPC226863
Remote Similarity	0.55	NPC510393
Remote Similarity	0.5455	NPC5708
Remote Similarity	0.5455	NPC185587
Remote Similarity	0.5455	NPC292246
Remote Similarity	0.5455	NPC592071
Remote Similarity	0.5439	NPC57887
Remote Similarity	0.5424	NPC67571
Remote Similarity	0.541	NPC578599
Remote Similarity	0.541	NPC600691
Remote Similarity	0.5357	NPC35655
Remote Similarity	0.5357	NPC504160
Remote Similarity	0.5345	NPC322465
Remote Similarity	0.5345	NPC251528
Remote Similarity	0.5345	NPC295038
Remote Similarity	0.5345	NPC596997
Remote Similarity	0.5333	NPC177037
Remote Similarity	0.5333	NPC472814
Remote Similarity	0.5286	NPC392
Remote Similarity	0.5286	NPC323462
Remote Similarity	0.5286	NPC177524
Remote Similarity	0.5286	NPC219900
Remote Similarity	0.5286	NPC525167
Remote Similarity	0.5172	NPC507306
Remote Similarity	0.5152	NPC88338
Remote Similarity	0.5085	NPC12170
Remote Similarity	0.5085	NPC537971
Remote Similarity	0.5085	NPC570439
Remote Similarity	0.5082	NPC185578
Remote Similarity	0.5082	NPC567259
Remote Similarity	0.5077	NPC16922
Remote Similarity	0.5067	NPC295207

Drug Structure

NPD4752 OpenBabel08211705272D 25 27 0 0 1 0 0 0 0 0999 V2000 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4128 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2788 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 -2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 1 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 2 1 1 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DPR000062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	161721
ChEBI
CAS Number

Drug Properties

Molecular Weight	346.21
ALogP	1.4712
MLogP	3.33
XLogP	4.914
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	52.6
RO5 Violation	0