NPASS drugs

Drug Information

Drug ID:	NPD8144
Drug Name:	Decamethoxine
Molecular Formula:	C38H74N2O4
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
Standard InCHI:	"InChI=1S/C38H74N2O4/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/q+2"
Standard InCHIKey:	ZADGGFKUEYIBJC-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8144

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	83518
0.1-0.2	123881
0.2-0.3	4316
0.3-0.4	6
0.4-0.5	7
0.5-0.6	11
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	0.5366	NPC291724
Remote Similarity	0.5366	NPC145216
Remote Similarity	0.5366	NPC274261
Remote Similarity	0.5366	NPC128550
Remote Similarity	0.5366	NPC189318
Remote Similarity	0.5366	NPC145157
Remote Similarity	0.5366	NPC70850
Remote Similarity	0.5366	NPC309472
Remote Similarity	0.5366	NPC511480
Remote Similarity	0.5116	NPC187061
Remote Similarity	0.5106	NPC328814

Drug Structure

NPD8144 OpenBabel08211713002D 44 45 0 0 1 0 0 0 0 0999 V2000 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3660 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8301 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9641 0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3660 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.9641 1.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.2321 0.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.2321 1.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3660 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5000 4.3301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2321 3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3660 1.8301 0.0000 O 0 0 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 2 39 1 40 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