NPASS drugs

Drug Information

Drug ID:	NPD3090
Drug Name:	N-methyl scopolamine
Molecular Formula:	C18H24NO4
Canonical SMILES:	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
Standard InCHI:	"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1"
Standard InCHIKey:	LZCOQTDXKCNBEE-XJMZPCNVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3090

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	41326
0.1-0.2	158698
0.2-0.3	11590
0.3-0.4	67
0.4-0.5	18
0.5-0.6	39
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	0.6415	NPC540328
Remote Similarity	0.566	NPC173810
Remote Similarity	0.5263	NPC245836
Remote Similarity	0.5263	NPC234378
Remote Similarity	0.5263	NPC200302
Remote Similarity	0.5263	NPC267466
Remote Similarity	0.5263	NPC233910
Remote Similarity	0.5263	NPC33541
Remote Similarity	0.5263	NPC116631
Remote Similarity	0.5263	NPC190558
Remote Similarity	0.5263	NPC248142
Remote Similarity	0.5263	NPC172518
Remote Similarity	0.5263	NPC97820
Remote Similarity	0.5263	NPC39830
Remote Similarity	0.5263	NPC117351
Remote Similarity	0.5263	NPC551028
Remote Similarity	0.5263	NPC602722
Remote Similarity	0.5263	NPC611671
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
Remote Similarity	0.5172	NPC287708

Drug Structure

NPD3090 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 -3.5926 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9171 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 -0.8301 -1.4378 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 -0.8301 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 0.0368 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.6856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 0.9585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1388 1.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1388 -0.1234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1877 1.1856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1877 0.1856 0.0000 C 0 0 1 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 -2.7266 0.6856 0.0000 N 0 3 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 1.6602 0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 0.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 1.4378 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 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 13 10 1 1 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 9 1 6 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 1 0 0 0 17 23 1 1 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 M CHG 1 19 1 M END $$$$

External Identifiers

TTD	DAP001126
DrugBank
ChEMBL
IUPHAR/BPS	316
PharmaGKB
KEGG Drug
PubChem CID	71183
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.17
ALogP	-2.9059
MLogP	2.89
XLogP	2.305
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	59.06
RO5 Violation	0