NPASS drugs

Drug Information

Drug ID:	NPD5306
Drug Name:	Oxybutynin
Molecular Formula:	C22H31NO3
Canonical SMILES:	CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
Standard InCHI:	InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
Standard InCHIKey:	XIQVNETUBQGFHX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5306

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	77
0.1-0.2	449
0.2-0.3	1318
0.3-0.4	3675
0.4-0.5	10372
0.5-0.6	12149
0.6-0.7	2719
0.7-0.8	129
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	0.84	NPC65310
Intermediate Similarity	0.8158	NPC160382
Intermediate Similarity	0.7807	NPC210529
Intermediate Similarity	0.7807	NPC175852
Intermediate Similarity	0.7807	NPC160548
Intermediate Similarity	0.7744	NPC313663
Intermediate Similarity	0.7674	NPC471466
Intermediate Similarity	0.7656	NPC291027
Intermediate Similarity	0.7656	NPC317474
Intermediate Similarity	0.7656	NPC84281

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Drug Structure

NPD5306 OpenBabel08211706322D 27 28 0 0 1 0 0 0 0 0999 V2000 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 2.0981 0.0000 C 0 0 0 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 -2.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.0981 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 3 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009673; DIB012958; DAP001128
DrugBank	DB01062
ChEMBL	CHEMBL1231
IUPHAR/BPS	359
PharmaGKB	PA164746030
KEGG Drug	D00465
PubChem CID
ChEBI	7856
CAS Number	5633-20-5

Drug Properties

Molecular Weight	357.23
ALogP	-0.163
MLogP	3.44
XLogP	5.374
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	49.77
RO5 Violation	1