NPASS drugs

Drug Information

Drug ID:	NPD8223
Drug Name:	Propanol
Molecular Formula:	C3H8O
Canonical SMILES:	CCCO
Standard InCHI:	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Standard InCHIKey:	BDERNNFJNOPAEC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8223

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	6321
0.1-0.2	19184
0.2-0.3	4325
0.3-0.4	731
0.4-0.5	182
0.5-0.6	90
0.6-0.7	33
0.7-0.8	14
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
0.95-1	1

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	1.0	NPC311000
High Similarity	0.8947	NPC294703
High Similarity	0.85	NPC110344
High Similarity	0.85	NPC88839
High Similarity	0.85	NPC299484
Intermediate Similarity	0.8421	NPC163707
Intermediate Similarity	0.8421	NPC236761
Intermediate Similarity	0.8235	NPC2724
Intermediate Similarity	0.8095	NPC52403
Intermediate Similarity	0.8095	NPC39977

Showing 1 to 10 of 84 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB03175
ChEMBL	CHEMBL14687
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	28831
CAS Number	71-23-8

Drug Properties

Molecular Weight	60.06
ALogP	-0.6854
MLogP	1.68
XLogP	0.282
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	20.23
RO5 Violation	0