NPASS drugs

Drug Information

Drug ID:	NPD1458
Drug Name:	Succinylcholine Chloride
Molecular Formula:	C14H30N2O4.2ClH
Canonical SMILES:	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
Standard InCHI:	"InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2"
Standard InCHIKey:	YOEWQQVKRJEPAE-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1458

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	140862
0.1-0.2	67766
0.2-0.3	2367
0.3-0.4	705
0.4-0.5	35
0.5-0.6	3
0.6-0.7	2
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	0.6154	NPC309862
Remote Similarity	0.6154	NPC611908
Remote Similarity	0.5758	NPC597447
Remote Similarity	0.5161	NPC195174
Remote Similarity	0.5128	NPC533950

Drug Structure

NPD1458 OpenBabel08211700192D 22 19 0 0 0 0 0 0 0 0999 V2000 6.3660 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -3.0981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8660 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 3.5216 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 8.8660 -0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 M CHG 4 15 1 16 1 21 -1 22 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	290.22
ALogP	-2.3402
MLogP	2.34
XLogP	-0.744
HDA	4
HBD	0
Rotatable Bonds	17
TPSA	52.6
RO5 Violation	1