NPASS drugs

Drug Information

Drug ID:	NPD8992
Drug Name:	Paraldehyde
Molecular Formula:	C6H12O3
Canonical SMILES:	CC1OC(C)OC(O1)C
Standard InCHI:	InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
Standard InCHIKey:	SQYNKIJPMDEDEG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8992

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	4061
0.1-0.2	20381
0.2-0.3	5653
0.3-0.4	586
0.4-0.5	140
0.5-0.6	59
0.6-0.7	5
0.7-0.8	2
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9167	NPC184593
Intermediate Similarity	0.8333	NPC308490
Intermediate Similarity	0.8	NPC30787
Intermediate Similarity	0.7586	NPC312003
Intermediate Similarity	0.7308	NPC2419
Remote Similarity	0.6538	NPC321400
Remote Similarity	0.6154	NPC43196
Remote Similarity	0.6071	NPC23508
Remote Similarity	0.6071	NPC208021
Remote Similarity	0.6071	NPC7459
Remote Similarity	0.5946	NPC473991
Remote Similarity	0.5862	NPC110107
Remote Similarity	0.5862	NPC8368
Remote Similarity	0.5667	NPC41485
Remote Similarity	0.5667	NPC35155
Remote Similarity	0.5667	NPC32280
Remote Similarity	0.5667	NPC3693

Drug Structure

External Identifiers

TTD	DIB006003
DrugBank	DB09117
ChEMBL	CHEMBL1410743
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	27909
CAS Number	123-63-7

Drug Properties

Molecular Weight	132.08
ALogP	0.9576
MLogP	1.79
XLogP	1.221
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	27.69
RO5 Violation	0