NPASS drugs

Drug Information

Drug ID:	NPD8143
Drug Name:	Decamethoxine
Molecular Formula:	C38H74N2O4.2ClH
Canonical SMILES:	CC1CCC(C(C1)OC(=O)C[N+](CCCCCCCCCC[N+](CC(=O)OC1CC(C)CCC1C(C)C)(C)C)(C)C)C(C)C.[Cl-].[Cl-]
Standard InCHI:	"InChI=1S/C38H74N2O4.2ClH/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4;;/h29-36H,11-28H2,1-10H3;2*1H/q+2;;/p-2"
Standard InCHIKey:	LRQIWRXCHWNNEA-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8143

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	83896
0.1-0.2	124008
0.2-0.3	3811
0.3-0.4	8
0.4-0.5	6
0.5-0.6	9
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	0.5238	NPC291724
Remote Similarity	0.5238	NPC145216
Remote Similarity	0.5238	NPC274261
Remote Similarity	0.5238	NPC128550
Remote Similarity	0.5238	NPC189318
Remote Similarity	0.5238	NPC145157
Remote Similarity	0.5238	NPC70850
Remote Similarity	0.5238	NPC309472
Remote Similarity	0.5238	NPC511480

Drug Structure

NPD8143 OpenBabel08211713002D 46 45 0 0 1 0 0 0 0 0999 V2000 13.3301 -9.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -11.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -8.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3301 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8301 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -9.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -10.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3301 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -8.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -6.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -10.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -8.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5981 -9.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5981 -8.8301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4641 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 -5.8301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5981 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -8.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 5.1174 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 15.3301 -0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 39 1 0 0 0 0 28 38 1 0 0 0 0 28 40 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 41 2 0 0 0 0 37 43 1 0 0 0 0 38 42 2 0 0 0 0 38 44 1 0 0 0 0 M CHG 4 39 1 40 1 45 -1 46 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	622.56
ALogP	-3.112
MLogP	4.98
XLogP	10.068
HDA	4
HBD	0
Rotatable Bonds	31
TPSA	52.6
RO5 Violation	2