NPASS drugs

Drug Information

Drug ID:	NPD1743
Drug Name:	Physostigmine
Molecular Formula:	C15H21N3O2
Canonical SMILES:	CN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O
Standard InCHI:	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Standard InCHIKey:	PIJVFDBKTWXHHD-HIFRSBDPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1743

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	241
0.1-0.2	1265
0.2-0.3	8502
0.3-0.4	4266
0.4-0.5	11062
0.5-0.6	4523
0.6-0.7	1000
0.7-0.8	27
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	3

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC315498
High Similarity	1.0	NPC230942
High Similarity	0.961	NPC85482
High Similarity	0.9103	NPC70172
Intermediate Similarity	0.7866	NPC469428
Intermediate Similarity	0.7633	NPC24954
Intermediate Similarity	0.7444	NPC21425
Intermediate Similarity	0.7363	NPC473569
Intermediate Similarity	0.7363	NPC5630
Intermediate Similarity	0.7287	NPC127178

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Drug Structure

NPD1743 OpenBabel08211701082D 21 23 0 0 1 0 0 0 0 0999 V2000 0.4996 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 0.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2063 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.8899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2135 0.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 0.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 1.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 3 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 1 1 6 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000561; DIB000333
DrugBank	DB00981
ChEMBL	CHEMBL94
IUPHAR/BPS	6598
PharmaGKB	PA450957
KEGG Drug	D00196
PubChem CID	5983
ChEBI	27953
CAS Number	57-47-6

Drug Properties

Molecular Weight	275.16
ALogP	1.1378
MLogP	2.56
XLogP	2.677
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	48.3
RO5 Violation	0