NPASS drugs

Drug Information

Drug ID:	NPD8224
Drug Name:	Isopropyl Alcohol
Molecular Formula:	C3H8O
Canonical SMILES:	CC(O)C
Standard InCHI:	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Standard InCHIKey:	KFZMGEQAYNKOFK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8224

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	5400
0.1-0.2	18849
0.2-0.3	5463
0.3-0.4	820
0.4-0.5	212
0.5-0.6	94
0.6-0.7	33
0.7-0.8	13
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC163707
High Similarity	0.9	NPC299484
High Similarity	0.8571	NPC39977
Intermediate Similarity	0.8421	NPC311000
Intermediate Similarity	0.8182	NPC245688
Intermediate Similarity	0.8182	NPC114270
Intermediate Similarity	0.7826	NPC88887
Intermediate Similarity	0.7826	NPC232554
Intermediate Similarity	0.7826	NPC190797
Intermediate Similarity	0.7826	NPC140389

Showing 1 to 10 of 80 entries

Previous1 2 3 4 5…8Next

Drug Structure

External Identifiers

TTD
DrugBank	DB02325
ChEMBL	CHEMBL582
IUPHAR/BPS
PharmaGKB	PA450117
KEGG Drug	D00137
PubChem CID
ChEBI	17824
CAS Number	67-63-0

Drug Properties

Molecular Weight	60.06
ALogP	-0.4081
MLogP	1.68
XLogP	0.384
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	20.23
RO5 Violation	0