NPASS drugs

Drug Information

Drug ID:	NPD6355
Drug Name:	BM-13.1196
Molecular Formula:	C25H32O4
Canonical SMILES:	COc1ccccc1CCCCCC(C(=O)O)Oc1ccc(cc1)C1CCCC1
Standard InCHI:	InChI=1S/C25H32O4/c1-28-23-13-8-7-12-21(23)11-3-2-4-14-24(25(26)27)29-22-17-15-20(16-18-22)19-9-5-6-10-19/h7-8,12-13,15-19,24H,2-6,9-11,14H2,1H3,(H,26,27)
Standard InCHIKey:	DCHDPGRFIYSFPR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6355

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.

Range	Similarity Score Range
0-0.1	191
0.1-0.2	807
0.2-0.3	1684
0.3-0.4	3788
0.4-0.5	8588
0.5-0.6	3969
0.6-0.7	6387
0.7-0.8	5417
0.8-0.85	59
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8492	NPC51345
Intermediate Similarity	0.8467	NPC68779
Intermediate Similarity	0.8467	NPC300776
Intermediate Similarity	0.8467	NPC5310
Intermediate Similarity	0.8467	NPC4982
Intermediate Similarity	0.8467	NPC176814
Intermediate Similarity	0.8433	NPC217431
Intermediate Similarity	0.837	NPC241354
Intermediate Similarity	0.8358	NPC223807
Intermediate Similarity	0.8333	NPC14141

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Drug Structure

NPD6355 OpenBabel08211709092D 30 32 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013767
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.23
ALogP	-2.0633
MLogP	3.77
XLogP	8.5
HDA	2
HBD	1
Rotatable Bonds	13
TPSA	55.76
RO5 Violation	2