NPASS drugs

Drug Information

Drug ID:	NPD4980
Drug Name:	Trifluperidol
Molecular Formula:	C22H23F4NO2
Canonical SMILES:	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
Standard InCHIKey:	GPMXUUPHFNMNDH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4980

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	132
0.1-0.2	803
0.2-0.3	2427
0.3-0.4	7945
0.4-0.5	9014
0.5-0.6	9417
0.6-0.7	1129
0.7-0.8	22
0.8-0.85	0
0.85-0.9	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8504	NPC285394
Intermediate Similarity	0.763	NPC305717
Intermediate Similarity	0.7561	NPC167336
Intermediate Similarity	0.746	NPC65855
Intermediate Similarity	0.746	NPC292758
Intermediate Similarity	0.7394	NPC316906
Intermediate Similarity	0.7357	NPC313663
Intermediate Similarity	0.7266	NPC474057
Intermediate Similarity	0.7231	NPC196673
Intermediate Similarity	0.72	NPC249067

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4980 OpenBabel08211706322D 30 32 0 0 0 0 0 0 0 0999 V2000 0.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3868 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1189 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3868 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -1.2247 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 -9.1189 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9849 0.0164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 1.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001008
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5567
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.17
ALogP	-0.2124
MLogP	3.11
XLogP	5.726
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	40.54
RO5 Violation	1