NPASS drugs

Drug Information

Drug ID:	NPD1171
Drug Name:	Triclocarban
Molecular Formula:	C13H9Cl3N2O
Canonical SMILES:	OC(=Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
Standard InCHIKey:	ICUTUKXCWQYESQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1171

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	562
0.1-0.2	10986
0.2-0.3	12793
0.3-0.4	4813
0.4-0.5	1556
0.5-0.6	158
0.6-0.7	18
0.7-0.8	4
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
Intermediate Similarity	0.7851	NPC125416
Intermediate Similarity	0.75	NPC474430
Intermediate Similarity	0.7364	NPC240134
Intermediate Similarity	0.7	NPC229477
Remote Similarity	0.6815	NPC469949
Remote Similarity	0.6667	NPC313810
Remote Similarity	0.6518	NPC134825
Remote Similarity	0.6446	NPC317642
Remote Similarity	0.6418	NPC317564
Remote Similarity	0.6339	NPC307456
Remote Similarity	0.6333	NPC108339
Remote Similarity	0.626	NPC314141
Remote Similarity	0.626	NPC316435
Remote Similarity	0.6228	NPC15839
Remote Similarity	0.6134	NPC92689
Remote Similarity	0.6124	NPC302790
Remote Similarity	0.6096	NPC325599
Remote Similarity	0.6091	NPC301874
Remote Similarity	0.6063	NPC328877
Remote Similarity	0.6056	NPC321053
Remote Similarity	0.6045	NPC288232
Remote Similarity	0.6019	NPC271732
Remote Similarity	0.5923	NPC79618
Remote Similarity	0.5923	NPC434
Remote Similarity	0.5891	NPC313362
Remote Similarity	0.5887	NPC471320
Remote Similarity	0.5887	NPC471319
Remote Similarity	0.5868	NPC78154
Remote Similarity	0.5868	NPC191444
Remote Similarity	0.5856	NPC66775
Remote Similarity	0.5854	NPC476483
Remote Similarity	0.585	NPC313352
Remote Similarity	0.5833	NPC297532
Remote Similarity	0.5785	NPC176858
Remote Similarity	0.5781	NPC291610
Remote Similarity	0.5758	NPC164802
Remote Similarity	0.5724	NPC2823
Remote Similarity	0.5703	NPC326792
Remote Similarity	0.5683	NPC320656
Remote Similarity	0.5645	NPC108800
Remote Similarity	0.5625	NPC75496
Remote Similarity	0.5613	NPC42483
Remote Similarity	0.5608	NPC476687
Remote Similarity	0.5608	NPC476689
Remote Similarity	0.5608	NPC476685

Drug Structure

NPD1171 OpenBabel08201723592D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 0.8660 0.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 3 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 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	313.98
ALogP	2.1584
MLogP	2.23
XLogP	5.151
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	44.62
RO5 Violation	1