NPASS drugs

Drug Information

Drug ID:	NPD845
Drug Name:	Propofol
Molecular Formula:	C12H18O
Canonical SMILES:	CC(c1cccc(c1O)C(C)C)C
Standard InCHI:	InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Standard InCHIKey:	OLBCVFGFOZPWHH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD845

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	160
0.1-0.2	1201
0.2-0.3	2396
0.3-0.4	9038
0.4-0.5	5807
0.5-0.6	7549
0.6-0.7	3761
0.7-0.8	743
0.8-0.85	146
0.85-0.9	64
0.9-0.95	22
0.95-1	3

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9663	NPC289769
High Similarity	0.956	NPC77492
High Similarity	0.9556	NPC8392
High Similarity	0.9341	NPC144682
High Similarity	0.9255	NPC51015
High Similarity	0.9247	NPC122005
High Similarity	0.9247	NPC252821
High Similarity	0.9231	NPC152415
High Similarity	0.9222	NPC204210
High Similarity	0.9222	NPC306074

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000662
DrugBank	DB00818
ChEMBL	CHEMBL526
IUPHAR/BPS	5464
PharmaGKB	PA451141
KEGG Drug	D00549
PubChem CID	4943
ChEBI	44915
CAS Number	2078-54-8

Drug Properties

Molecular Weight	178.14
ALogP	0.6855
MLogP	2.67
XLogP	4.422
HDA	0
HBD	1
Rotatable Bonds	7
TPSA	20.23
RO5 Violation	0