NPASS drugs

Drug Information

Drug ID:	NPD1481
Drug Name:	Tiratricol
Molecular Formula:	C14H9I3O4
Canonical SMILES:	OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Standard InCHI:	"InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)"
Standard InCHIKey:	UOWZUVNAGUAEQC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1481

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	131878
0.1-0.2	76639
0.2-0.3	3138
0.3-0.4	68
0.4-0.5	9
0.5-0.6	5
0.6-0.7	3
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	0.6604	NPC282087
Remote Similarity	0.6604	NPC317741
Remote Similarity	0.6604	NPC609883
Remote Similarity	0.5319	NPC206369
Remote Similarity	0.5254	NPC241086
Remote Similarity	0.5254	NPC105826
Remote Similarity	0.5254	NPC318028
Remote Similarity	0.5179	NPC318984

Drug Structure

NPD1481 OpenBabel08211700192D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -1.7321 -0.0000 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 0.8660 0.5000 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 -3.4641 -1.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018046
DrugBank	DB03604
ChEMBL	CHEMBL41632
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5803
ChEBI
CAS Number	51-24-1

Drug Properties

Molecular Weight	621.76
ALogP	3.4409
MLogP	2.23
XLogP	4.852
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	66.76
RO5 Violation	0