NPASS drugs

Drug Information

Drug ID:	NPD5305
Drug Name:	Oxybutynin Chloride
Molecular Formula:	C22H31NO3.ClH
Canonical SMILES:	CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl
Standard InCHI:	InChI=1S/C22H31NO3.ClH/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;1H
Standard InCHIKey:	SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5305

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

NPD5305 OpenBabel08211706322D 28 28 0 0 1 0 0 0 0 0999 V2000 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 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 4.5981 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -9.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 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 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -4.9486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -6.6340 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 28 1 0 0 0 0 M END $$$$

External Identifiers

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

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