NPASS drugs

Drug Information

Drug ID:	NPD3132
Drug Name:	Methylatropine
Molecular Formula:	C18H26NO3
Canonical SMILES:	OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
Standard InCHI:	"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17?"
Standard InCHIKey:	PIPAJLPNWZMYQA-KNCRFDSUSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3132

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	60933
0.1-0.2	142712
0.2-0.3	8001
0.3-0.4	35
0.4-0.5	19
0.5-0.6	39
0.6-0.7	0
0.7-0.8	1
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
Intermediate Similarity	0.7	NPC540328
Remote Similarity	0.5577	NPC173810
Remote Similarity	0.537	NPC151003
Remote Similarity	0.537	NPC213126
Remote Similarity	0.537	NPC327589
Remote Similarity	0.537	NPC84281
Remote Similarity	0.537	NPC169485
Remote Similarity	0.537	NPC208067
Remote Similarity	0.537	NPC46780
Remote Similarity	0.537	NPC317474
Remote Similarity	0.537	NPC209773
Remote Similarity	0.537	NPC275579
Remote Similarity	0.537	NPC291027
Remote Similarity	0.537	NPC327013
Remote Similarity	0.537	NPC203064
Remote Similarity	0.537	NPC506376
Remote Similarity	0.537	NPC514276
Remote Similarity	0.537	NPC522081
Remote Similarity	0.537	NPC535803
Remote Similarity	0.537	NPC602420
Remote Similarity	0.537	NPC609072
Remote Similarity	0.537	NPC609554
Remote Similarity	0.537	NPC612042
Remote Similarity	0.5179	NPC245836
Remote Similarity	0.5179	NPC234378
Remote Similarity	0.5179	NPC200302
Remote Similarity	0.5179	NPC267466
Remote Similarity	0.5179	NPC233910
Remote Similarity	0.5179	NPC33541
Remote Similarity	0.5179	NPC116631
Remote Similarity	0.5179	NPC190558
Remote Similarity	0.5179	NPC248142
Remote Similarity	0.5179	NPC172518
Remote Similarity	0.5179	NPC97820
Remote Similarity	0.5179	NPC39830
Remote Similarity	0.5179	NPC117351
Remote Similarity	0.5179	NPC551028
Remote Similarity	0.5179	NPC602722
Remote Similarity	0.5179	NPC611671
Remote Similarity	0.5088	NPC287708

Drug Structure

NPD3132 OpenBabel08211702562D 23 25 0 0 1 0 0 0 0 0999 V2000 2.8082 -2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 1.4328 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 1.8136 -1.3881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8626 -2.6972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5174 -1.4464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8272 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -2.3881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6545 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 8 1 6 0 0 0 14 19 1 0 0 0 0 15 9 1 6 0 0 0 15 19 1 0 0 0 0 16 22 1 6 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 1 19 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	304.19
ALogP	-3.227
MLogP	3
XLogP	3.347
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	46.53
RO5 Violation	0