NPASS drugs

Drug Information

Drug ID:	NPD9485
Drug Name:	Hydroflumethiazide
Molecular Formula:	C8H8F3N3O4S2
Canonical SMILES:	FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
Standard InCHI:	InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
Standard InCHIKey:	DMDGGSIALPNSEE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9485

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	636
0.1-0.2	11093
0.2-0.3	12732
0.3-0.4	4827
0.4-0.5	1454
0.5-0.6	141
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	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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7609	NPC321053
Remote Similarity	0.6712	NPC473417
Remote Similarity	0.6531	NPC328590
Remote Similarity	0.648	NPC315403
Remote Similarity	0.6222	NPC328877
Remote Similarity	0.6084	NPC218710
Remote Similarity	0.6063	NPC43655
Remote Similarity	0.5969	NPC107135
Remote Similarity	0.596	NPC252794
Remote Similarity	0.5956	NPC291610
Remote Similarity	0.5952	NPC469897
Remote Similarity	0.5944	NPC314141
Remote Similarity	0.5929	NPC302790
Remote Similarity	0.5873	NPC134825
Remote Similarity	0.5857	NPC434
Remote Similarity	0.5857	NPC79618
Remote Similarity	0.5769	NPC297532
Remote Similarity	0.5765	NPC316910
Remote Similarity	0.5741	NPC473429
Remote Similarity	0.5733	NPC475915
Remote Similarity	0.5714	NPC145754
Remote Similarity	0.5669	NPC476687
Remote Similarity	0.5669	NPC476689
Remote Similarity	0.5669	NPC476685
Remote Similarity	0.5659	NPC229477
Remote Similarity	0.5606	NPC173991

Drug Structure

NPD9485 OpenBabel08211713352D 24 25 0 0 0 0 0 0 0 0999 V2000 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 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 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 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 3.0000 1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000747
DrugBank	DB00774
ChEMBL	CHEMBL1763
IUPHAR/BPS	7197
PharmaGKB	PA164752557
KEGG Drug	D00654
PubChem CID	3647
ChEBI	5784
CAS Number	135-09-1

Drug Properties

Molecular Weight	330.99
ALogP	-1.1898
MLogP	1.02
XLogP	-0.245
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	135.12
RO5 Violation	0