NPASS drugs

Drug Information

Drug ID:	NPD4806
Drug Name:	Oxyphenonium Bromide
Molecular Formula:	C21H34NO3.BrH
Canonical SMILES:	CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C.[Br-]
Standard InCHI:	InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
Standard InCHIKey:	UKLQXHUGTKWPSR-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4806

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	83
0.1-0.2	437
0.2-0.3	1290
0.3-0.4	3614
0.4-0.5	10456
0.5-0.6	12283
0.6-0.7	2609
0.7-0.8	116
0.8-0.85	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8268	NPC65310
Intermediate Similarity	0.8017	NPC160382
Intermediate Similarity	0.7761	NPC313663
Intermediate Similarity	0.7672	NPC175852
Intermediate Similarity	0.7672	NPC210529
Intermediate Similarity	0.7672	NPC160548
Intermediate Similarity	0.7597	NPC476184
Intermediate Similarity	0.7597	NPC476281
Intermediate Similarity	0.7557	NPC471466
Intermediate Similarity	0.7538	NPC317474

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Drug Structure

NPD4806 OpenBabel08211705272D 27 27 0 0 1 0 0 0 0 0999 V2000 3.5000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -3.3299 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 M CHG 2 22 1 26 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	348.25
ALogP	-2.1082
MLogP	3.33
XLogP	4.855
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	46.53
RO5 Violation	0