NPASS drugs

Drug Information

Drug ID:	NPD7536
Drug Name:	Polidocanol
Molecular Formula:	C30H62O10
Canonical SMILES:	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Standard InCHI:	"InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3"
Standard InCHIKey:	ONJQDTZCDSESIW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7536

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	123484
0.1-0.2	83219
0.2-0.3	4523
0.3-0.4	418
0.4-0.5	60
0.5-0.6	22
0.6-0.7	3
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	NPC329517
High Similarity	1.0	NPC152008
High Similarity	1.0	NPC605028
High Similarity	1.0	NPC531334
Intermediate Similarity	0.7857	NPC585266
Intermediate Similarity	0.75	NPC238135
Remote Similarity	0.6296	NPC317683
Remote Similarity	0.6296	NPC210596
Remote Similarity	0.6296	NPC164279
Remote Similarity	0.5946	NPC250037
Remote Similarity	0.5946	NPC521518
Remote Similarity	0.5862	NPC128335
Remote Similarity	0.5758	NPC214199
Remote Similarity	0.5758	NPC1441
Remote Similarity	0.5758	NPC191089
Remote Similarity	0.5758	NPC577641
Remote Similarity	0.5758	NPC579578
Remote Similarity	0.5556	NPC329496
Remote Similarity	0.5556	NPC327833
Remote Similarity	0.5556	NPC105731
Remote Similarity	0.5556	NPC112320
Remote Similarity	0.5556	NPC535298
Remote Similarity	0.5556	NPC568287
Remote Similarity	0.5517	NPC291700
Remote Similarity	0.5517	NPC551727
Remote Similarity	0.5429	NPC500899
Remote Similarity	0.5185	NPC547035
Remote Similarity	0.5172	NPC237965
Remote Similarity	0.5152	NPC322031
Remote Similarity	0.5143	NPC517686
Remote Similarity	0.5135	NPC307144

Drug Structure

NPD7536 OpenBabel08211712022D 41 40 0 0 0 0 0 0 0 0999 V2000 18.1865 28.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 28.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 27.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 22.5000 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 12.9904 21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 21.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 18.5000 0.0000 O 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 9.5263 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001687
DrugBank	DB06811
ChEMBL	CHEMBL1231723
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01993
PubChem CID	656641
ChEBI	46859
CAS Number	9002-92-0

Drug Properties

Molecular Weight	582.43
ALogP	-4.4555
MLogP	3.66
XLogP	3.693
HDA	10
HBD	1
Rotatable Bonds	39
TPSA	103.3
RO5 Violation	1