NPASS drugs

Drug Information

Drug ID:	NPD4280
Drug Name:	Docusate
Molecular Formula:	C20H38O7S
Canonical SMILES:	CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC
Standard InCHI:	InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
Standard InCHIKey:	HNSDLXPSAYFUHK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4280

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	218
0.1-0.2	4591
0.2-0.3	14098
0.3-0.4	8974
0.4-0.5	2831
0.5-0.6	170
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC125506
Intermediate Similarity	0.7018	NPC308301
Remote Similarity	0.661	NPC249754
Remote Similarity	0.6364	NPC316546
Remote Similarity	0.625	NPC72722
Remote Similarity	0.6182	NPC14608
Remote Similarity	0.6167	NPC282440
Remote Similarity	0.6032	NPC305182
Remote Similarity	0.5965	NPC81263
Remote Similarity	0.5818	NPC155872
Remote Similarity	0.5789	NPC469714
Remote Similarity	0.5789	NPC473568
Remote Similarity	0.5789	NPC469712
Remote Similarity	0.5763	NPC325452
Remote Similarity	0.5763	NPC248763
Remote Similarity	0.5714	NPC470363
Remote Similarity	0.5714	NPC472019
Remote Similarity	0.5714	NPC324793
Remote Similarity	0.5714	NPC472020
Remote Similarity	0.5714	NPC470261
Remote Similarity	0.5714	NPC477878
Remote Similarity	0.5714	NPC80641
Remote Similarity	0.5714	NPC226602
Remote Similarity	0.569	NPC3531
Remote Similarity	0.5667	NPC474125
Remote Similarity	0.5667	NPC236579
Remote Similarity	0.5667	NPC325102
Remote Similarity	0.5667	NPC203531
Remote Similarity	0.5667	NPC474126
Remote Similarity	0.5636	NPC154396
Remote Similarity	0.5634	NPC472021
Remote Similarity	0.5614	NPC128996
Remote Similarity	0.56	NPC469925

Drug Structure

NPD4280 OpenBabel08211704332D 29 28 0 0 1 0 0 0 0 0999 V2000 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 3.4641 1.0000 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 4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 25 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002657
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	422.23
ALogP	-2.4466
MLogP	2.78
XLogP	5.04
HDA	7
HBD	1
Rotatable Bonds	23
TPSA	115.35
RO5 Violation	2