NPASS drugs

Drug Information

Drug ID:	NPD8625
Drug Name:	Iodol
Molecular Formula:	C4HI4N
Canonical SMILES:	Ic1[nH]c(c(c1I)I)I
Standard InCHI:	InChI=1S/C4HI4N/c5-1-2(6)4(8)9-3(1)7/h9H
Standard InCHIKey:	VJOVAKSZILJDBB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8625

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	19009
0.1-0.2	8432
0.2-0.3	1914
0.3-0.4	1262
0.4-0.5	266
0.5-0.6	5
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 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	0.6739	NPC196580
Remote Similarity	0.6022	NPC14223

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	570.63
ALogP	4.7142
MLogP	1.35
XLogP	4.128
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	15.79
RO5 Violation	0