NPASS drugs

Drug Information

Drug ID:	NPD2160
Drug Name:	Homatropine
Molecular Formula:	C16H21NO3
Canonical SMILES:	OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Standard InCHI:	"InChI=1S/C16H21NO3/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/t12-,13+,14+,15?"
Standard InCHIKey:	ZTVIKZXZYLEVOL-MCOXGKPRSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2160

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	74374
0.1-0.2	132237
0.2-0.3	4809
0.3-0.4	174
0.4-0.5	101
0.5-0.6	16
0.6-0.7	25
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	1.0	NPC81806
High Similarity	1.0	NPC13206
High Similarity	1.0	NPC65310
Remote Similarity	0.6327	NPC151003
Remote Similarity	0.6327	NPC213126
Remote Similarity	0.6327	NPC46780
Remote Similarity	0.6327	NPC317474
Remote Similarity	0.6327	NPC209773
Remote Similarity	0.6327	NPC291027
Remote Similarity	0.6327	NPC327013
Remote Similarity	0.6327	NPC203064
Remote Similarity	0.6327	NPC514276
Remote Similarity	0.6327	NPC522081
Remote Similarity	0.6327	NPC602420
Remote Similarity	0.6327	NPC609072
Remote Similarity	0.6327	NPC609554
Remote Similarity	0.6327	NPC612042
Remote Similarity	0.625	NPC158735
Remote Similarity	0.625	NPC55285
Remote Similarity	0.625	NPC501158
Remote Similarity	0.62	NPC191074
Remote Similarity	0.6122	NPC295983
Remote Similarity	0.6078	NPC220809
Remote Similarity	0.6078	NPC514373
Remote Similarity	0.6078	NPC589960
Remote Similarity	0.6042	NPC309672
Remote Similarity	0.6042	NPC505657
Remote Similarity	0.6042	NPC566596
Remote Similarity	0.58	NPC500232
Remote Similarity	0.5741	NPC211401
Remote Similarity	0.5556	NPC537927
Remote Similarity	0.5556	NPC555792
Remote Similarity	0.5472	NPC209997
Remote Similarity	0.5455	NPC561813
Remote Similarity	0.5417	NPC26285
Remote Similarity	0.5417	NPC551766
Remote Similarity	0.5417	NPC570472
Remote Similarity	0.5417	NPC609506
Remote Similarity	0.5349	NPC11044
Remote Similarity	0.5238	NPC319991
Remote Similarity	0.5238	NPC511280
Remote Similarity	0.5238	NPC527851
Remote Similarity	0.5238	NPC542106
Remote Similarity	0.5111	NPC233412

Drug Structure

NPD2160 OpenBabel08211701392D 21 23 0 0 1 0 0 0 0 0999 V2000 3.0975 -2.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.5314 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 2.2885 -0.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3375 -2.0737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9923 -0.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8239 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -1.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 0.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 2.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 2.3783 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 21 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