NPASS drugs

Drug Information

Drug ID:	NPD1113
Drug Name:	Articaine Hydrochloride
Molecular Formula:	C13H20N2O3S.ClH
Canonical SMILES:	CCCNC(C(=Nc1c(C)csc1C(=O)OC)O)C.Cl
Standard InCHI:	InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H
Standard InCHIKey:	GDWDBGSWGNEMGJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1113

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	107
0.1-0.2	2143
0.2-0.3	8945
0.3-0.4	13838
0.4-0.5	5495
0.5-0.6	355
0.6-0.7	7
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6516	NPC23908
Remote Similarity	0.625	NPC190955
Remote Similarity	0.6114	NPC189116
Remote Similarity	0.6087	NPC173295
Remote Similarity	0.6071	NPC13470
Remote Similarity	0.6	NPC468984
Remote Similarity	0.6	NPC43477
Remote Similarity	0.5926	NPC253476
Remote Similarity	0.5917	NPC259678
Remote Similarity	0.5879	NPC319645
Remote Similarity	0.5872	NPC314223
Remote Similarity	0.586	NPC226794
Remote Similarity	0.5779	NPC473239
Remote Similarity	0.5746	NPC315388
Remote Similarity	0.5714	NPC122235
Remote Similarity	0.5648	NPC475196
Remote Similarity	0.5638	NPC270301
Remote Similarity	0.5633	NPC26285
Remote Similarity	0.5631	NPC471741
Remote Similarity	0.5628	NPC98864
Remote Similarity	0.5617	NPC311753

Drug Structure

NPD1113 OpenBabel08201723592D 22 21 0 0 1 0 0 0 0 0999 V2000 0.7079 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -4.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -2.5074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5826 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -3.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -4.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -1.8383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -2.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -4.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -4.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2006 -2.5585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -3.4659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 3 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	284.12
ALogP	0.4109
MLogP	2.23
XLogP	2.215
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	99.16
RO5 Violation	0