NPASS drugs

Drug Information

Drug ID:	NPD2159
Drug Name:	Homatropine Hydrobromide
Molecular Formula:	C16H21NO3.BrH
Canonical SMILES:	OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C.Br
Standard InCHI:	"InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;"
Standard InCHIKey:	DWSGTFTVBLXELC-RDYJJYPNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2159

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	73880
0.1-0.2	133120
0.2-0.3	4429
0.3-0.4	165
0.4-0.5	102
0.5-0.6	21
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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
High Similarity	0.975	NPC81806
High Similarity	0.975	NPC13206
High Similarity	0.975	NPC65310
Remote Similarity	0.6327	NPC295983
Remote Similarity	0.62	NPC151003
Remote Similarity	0.62	NPC213126
Remote Similarity	0.62	NPC46780
Remote Similarity	0.62	NPC317474
Remote Similarity	0.62	NPC209773
Remote Similarity	0.62	NPC291027
Remote Similarity	0.62	NPC327013
Remote Similarity	0.62	NPC203064
Remote Similarity	0.62	NPC514276
Remote Similarity	0.62	NPC522081
Remote Similarity	0.62	NPC602420
Remote Similarity	0.62	NPC609072
Remote Similarity	0.62	NPC609554
Remote Similarity	0.62	NPC612042
Remote Similarity	0.6122	NPC158735
Remote Similarity	0.6122	NPC55285
Remote Similarity	0.6122	NPC501158
Remote Similarity	0.6078	NPC191074
Remote Similarity	0.5962	NPC220809
Remote Similarity	0.5962	NPC514373
Remote Similarity	0.5962	NPC589960
Remote Similarity	0.5918	NPC309672
Remote Similarity	0.5918	NPC505657
Remote Similarity	0.5918	NPC566596
Remote Similarity	0.5686	NPC500232
Remote Similarity	0.5636	NPC211401
Remote Similarity	0.5455	NPC537927
Remote Similarity	0.5455	NPC555792
Remote Similarity	0.537	NPC209997
Remote Similarity	0.5333	NPC561813
Remote Similarity	0.5306	NPC26285
Remote Similarity	0.5306	NPC551766
Remote Similarity	0.5306	NPC570472
Remote Similarity	0.5306	NPC609506
Remote Similarity	0.5227	NPC11044
Remote Similarity	0.5116	NPC319991
Remote Similarity	0.5116	NPC511280
Remote Similarity	0.5116	NPC527851
Remote Similarity	0.5116	NPC542106

Drug Structure

NPD2159 OpenBabel08211701392D 22 23 0 0 1 0 0 0 0 0999 V2000 3.0047 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -0.6393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2446 -1.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8994 -0.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1234 -2.3783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2995 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -1.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -3.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -2.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -2.6313 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 7 1 6 0 0 0 12 17 1 0 0 0 0 13 8 1 6 0 0 0 13 17 1 0 0 0 0 14 20 1 6 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	275.15
ALogP	-1.8962
MLogP	2.78
XLogP	3.191
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	49.77
RO5 Violation	0