NPASS drugs

Drug Information

Drug ID:	NPD4217
Drug Name:	ipratropium
Molecular Formula:	C20H30NO3
Canonical SMILES:	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C(C)C
Standard InCHI:	"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1"
Standard InCHIKey:	OEXHQOGQTVQTAT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4217

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	46959
0.1-0.2	154864
0.2-0.3	9830
0.3-0.4	28
0.4-0.5	20
0.5-0.6	22
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6731	NPC540328
Remote Similarity	0.537	NPC173810
Remote Similarity	0.5179	NPC151003
Remote Similarity	0.5179	NPC213126
Remote Similarity	0.5179	NPC327589
Remote Similarity	0.5179	NPC84281
Remote Similarity	0.5179	NPC169485
Remote Similarity	0.5179	NPC208067
Remote Similarity	0.5179	NPC46780
Remote Similarity	0.5179	NPC317474
Remote Similarity	0.5179	NPC209773
Remote Similarity	0.5179	NPC275579
Remote Similarity	0.5179	NPC291027
Remote Similarity	0.5179	NPC327013
Remote Similarity	0.5179	NPC203064
Remote Similarity	0.5179	NPC506376
Remote Similarity	0.5179	NPC514276
Remote Similarity	0.5179	NPC522081
Remote Similarity	0.5179	NPC535803
Remote Similarity	0.5179	NPC602420
Remote Similarity	0.5179	NPC609072
Remote Similarity	0.5179	NPC609554
Remote Similarity	0.5179	NPC612042

Drug Structure

NPD4217 OpenBabel08211704332D 25 27 0 0 1 0 0 0 0 0999 V2000 3.0210 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -3.0010 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 1.6197 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6687 -2.3965 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3235 -1.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8301 -0.4793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6602 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -2.0875 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.0000 -1.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 1 21 1 M END $$$$

External Identifiers

TTD	DAP001112
DrugBank
ChEMBL
IUPHAR/BPS	325
PharmaGKB
KEGG Drug
PubChem CID	3746
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.22
ALogP	-3.2771
MLogP	3.22
XLogP	4.23
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	0