NPASS drugs

Drug Information

Drug ID:	NPD4279
Drug Name:	Docusate Sodium
Molecular Formula:	C20H38O7S.Na
Canonical SMILES:	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC.[Na+]
Standard InCHI:	InChI=1S/C20H38O7S.Na/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);/q;+1/p-1
Standard InCHIKey:	APSBXTVYXVQYAB-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4279

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	229
0.1-0.2	5054
0.2-0.3	13865
0.3-0.4	8946
0.4-0.5	2618
0.5-0.6	168
0.6-0.7	8
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	0.9636	NPC125506
Intermediate Similarity	0.7273	NPC308301
Remote Similarity	0.6842	NPC249754
Remote Similarity	0.6604	NPC316546
Remote Similarity	0.6415	NPC14608
Remote Similarity	0.6379	NPC282440
Remote Similarity	0.623	NPC305182
Remote Similarity	0.619	NPC72722
Remote Similarity	0.6182	NPC81263
Remote Similarity	0.6038	NPC155872
Remote Similarity	0.5926	NPC80641
Remote Similarity	0.5882	NPC472020
Remote Similarity	0.5882	NPC226602
Remote Similarity	0.5882	NPC472019
Remote Similarity	0.5862	NPC236579
Remote Similarity	0.5862	NPC474125
Remote Similarity	0.5862	NPC203531
Remote Similarity	0.5862	NPC474126
Remote Similarity	0.5862	NPC325102
Remote Similarity	0.5854	NPC470261
Remote Similarity	0.5849	NPC154396
Remote Similarity	0.5818	NPC128996
Remote Similarity	0.5797	NPC472021
Remote Similarity	0.5694	NPC306805
Remote Similarity	0.5694	NPC469926
Remote Similarity	0.5694	NPC215987
Remote Similarity	0.569	NPC325452
Remote Similarity	0.569	NPC248763
Remote Similarity	0.569	NPC53541
Remote Similarity	0.5667	NPC287231
Remote Similarity	0.5667	NPC47363
Remote Similarity	0.566	NPC41007
Remote Similarity	0.566	NPC35371
Remote Similarity	0.566	NPC178643
Remote Similarity	0.566	NPC108238
Remote Similarity	0.566	NPC168714
Remote Similarity	0.566	NPC322892
Remote Similarity	0.5652	NPC470363
Remote Similarity	0.5645	NPC477878
Remote Similarity	0.5645	NPC324793
Remote Similarity	0.5636	NPC154642
Remote Similarity	0.5636	NPC80396
Remote Similarity	0.5625	NPC314084
Remote Similarity	0.5614	NPC3531
Remote Similarity	0.5614	NPC80234

Drug Structure

NPD4279 OpenBabel08211704332D 29 27 0 0 1 0 0 0 0 0999 V2000 13.4904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -5.3774 0.0000 Na 0 3 0 0 0 15 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 24 28 2 0 0 0 0 25 28 2 0 0 0 0 M CHG 2 23 -1 29 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	421.23
ALogP	-3.1244
MLogP	2.78
XLogP	5.04
HDA	7
HBD	0
Rotatable Bonds	23
TPSA	118.18
RO5 Violation	2