NPASS drugs

Drug Information

Drug ID:	NPD16
Drug Name:	Bamethan Sulfate
Molecular Formula:	2C12H19NO2.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CCCCNCC(c1ccc(cc1)O)O.CCCCNCC(c1ccc(cc1)O)O
Standard InCHI:	"InChI=1S/2C12H19NO2.H2O4S/c21-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h24-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)"
Standard InCHIKey:	PARMADWNFXEEFC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD16

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	96529
0.1-0.2	108307
0.2-0.3	6690
0.3-0.4	194
0.4-0.5	15
0.5-0.6	5
0.6-0.7	0
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	0.5476	NPC124830
Remote Similarity	0.5476	NPC213
Remote Similarity	0.5476	NPC10286
Remote Similarity	0.5476	NPC604424
Remote Similarity	0.5476	NPC609563

Drug Structure

NPD16 OpenBabel08201723022D 43 42 0 0 1 0 0 0 0 0999 V2000 6.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 35 1 0 0 0 0 31 42 1 0 0 0 0 32 35 1 0 0 0 0 32 43 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 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	209.14
ALogP	-1.8929
MLogP	2.45
XLogP	1.814
HDA	2
HBD	3
Rotatable Bonds	9
TPSA	52.49
RO5 Violation	0