NPASS drugs

Drug Information

Drug ID:	NPD5245
Drug Name:	Chlorhexidine
Molecular Formula:	C22H30Cl2N10
Canonical SMILES:	N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
Standard InCHIKey:	GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5245

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	1449
0.1-0.2	10773
0.2-0.3	12741
0.3-0.4	4077
0.4-0.5	1566
0.5-0.6	258
0.6-0.7	21
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC125416
Intermediate Similarity	0.7328	NPC469949
Intermediate Similarity	0.7155	NPC317642
Intermediate Similarity	0.7059	NPC474430
Intermediate Similarity	0.7	NPC229477
Remote Similarity	0.6972	NPC134825
Remote Similarity	0.6641	NPC314141
Remote Similarity	0.6618	NPC252794
Remote Similarity	0.6569	NPC145754
Remote Similarity	0.6466	NPC240134
Remote Similarity	0.6423	NPC291610
Remote Similarity	0.6403	NPC321053
Remote Similarity	0.627	NPC313362
Remote Similarity	0.6207	NPC325599
Remote Similarity	0.6194	NPC313449
Remote Similarity	0.6165	NPC288232
Remote Similarity	0.6131	NPC475915
Remote Similarity	0.6124	NPC77294
Remote Similarity	0.6124	NPC302790
Remote Similarity	0.6091	NPC301874
Remote Similarity	0.6066	NPC108339
Remote Similarity	0.6063	NPC328877
Remote Similarity	0.6058	NPC317564
Remote Similarity	0.6047	NPC79618
Remote Similarity	0.6047	NPC434
Remote Similarity	0.6019	NPC271732
Remote Similarity	0.5966	NPC297532
Remote Similarity	0.5948	NPC204141
Remote Similarity	0.5931	NPC476689
Remote Similarity	0.5931	NPC476687
Remote Similarity	0.5931	NPC476685
Remote Similarity	0.5912	NPC320656
Remote Similarity	0.5906	NPC125746
Remote Similarity	0.5897	NPC169016
Remote Similarity	0.5896	NPC187036
Remote Similarity	0.5878	NPC164802
Remote Similarity	0.5873	NPC316435
Remote Similarity	0.5868	NPC191444
Remote Similarity	0.5854	NPC469330
Remote Similarity	0.5854	NPC322040
Remote Similarity	0.585	NPC313352
Remote Similarity	0.5849	NPC476464
Remote Similarity	0.5785	NPC176858
Remote Similarity	0.5778	NPC296163
Remote Similarity	0.5769	NPC313810
Remote Similarity	0.5769	NPC109787
Remote Similarity	0.576	NPC471319
Remote Similarity	0.576	NPC471320
Remote Similarity	0.5733	NPC216159
Remote Similarity	0.5725	NPC192209
Remote Similarity	0.5724	NPC32002
Remote Similarity	0.5724	NPC315348
Remote Similarity	0.5714	NPC66775
Remote Similarity	0.5703	NPC326792
Remote Similarity	0.568	NPC329430
Remote Similarity	0.5673	NPC314919
Remote Similarity	0.5652	NPC313673
Remote Similarity	0.5645	NPC108800
Remote Similarity	0.5641	NPC307456
Remote Similarity	0.5621	NPC2823
Remote Similarity	0.561	NPC470203
Remote Similarity	0.561	NPC92689
Remote Similarity	0.5605	NPC143872

Drug Structure

NPD5245 OpenBabel08211706322D 44 45 0 0 0 0 0 0 0 0999 V2000 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 21 33 1 0 0 0 0 22 28 2 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001326
DrugBank	DB00878
ChEMBL	CHEMBL790
IUPHAR/BPS
PharmaGKB	PA164776863
KEGG Drug	D07668
PubChem CID	9552079
ChEBI	3614
CAS Number	55-56-1

Drug Properties

Molecular Weight	504.20
ALogP	-0.4956
MLogP	2.56
XLogP	6.994
HDA	10
HBD	10
Rotatable Bonds	19
TPSA	167.58
RO5 Violation	3