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

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
Intermediate Similarity	0.7727	NPC256186
Intermediate Similarity	0.7727	NPC87529
Intermediate Similarity	0.7727	NPC114270
Intermediate Similarity	0.7727	NPC23071
Intermediate Similarity	0.7727	NPC94144
Intermediate Similarity	0.7727	NPC245688
Intermediate Similarity	0.7619	NPC219266
Intermediate Similarity	0.7391	NPC232554
Intermediate Similarity	0.7391	NPC190797
Intermediate Similarity	0.7391	NPC140389
Intermediate Similarity	0.7391	NPC88887
Intermediate Similarity	0.7391	NPC275462
Intermediate Similarity	0.7083	NPC560
Intermediate Similarity	0.7	NPC34153
Remote Similarity	0.6957	NPC157340
Remote Similarity	0.6957	NPC199270
Remote Similarity	0.68	NPC276332
Remote Similarity	0.68	NPC39869
Remote Similarity	0.6667	NPC213764
Remote Similarity	0.6667	NPC304786
Remote Similarity	0.6538	NPC159845
Remote Similarity	0.6538	NPC52362
Remote Similarity	0.6538	NPC279895
Remote Similarity	0.6538	NPC261397
Remote Similarity	0.65	NPC149567
Remote Similarity	0.64	NPC128335
Remote Similarity	0.64	NPC252154
Remote Similarity	0.6364	NPC106054
Remote Similarity	0.6296	NPC270334
Remote Similarity	0.6296	NPC110884
Remote Similarity	0.625	NPC237965
Remote Similarity	0.625	NPC317406
Remote Similarity	0.625	NPC318912
Remote Similarity	0.619	NPC152773
Remote Similarity	0.6154	NPC324353
Remote Similarity	0.6154	NPC320326
Remote Similarity	0.6154	NPC272307
Remote Similarity	0.6071	NPC225783
Remote Similarity	0.6071	NPC24506
Remote Similarity	0.6071	NPC28077
Remote Similarity	0.6071	NPC163556
Remote Similarity	0.6071	NPC185041
Remote Similarity	0.6071	NPC236797
Remote Similarity	0.6071	NPC112242
Remote Similarity	0.6071	NPC147096
Remote Similarity	0.6	NPC272690
Remote Similarity	0.6	NPC82694
Remote Similarity	0.5926	NPC33415
Remote Similarity	0.5926	NPC301586
Remote Similarity	0.5926	NPC325345
Remote Similarity	0.5926	NPC238135
Remote Similarity	0.5926	NPC223195
Remote Similarity	0.5862	NPC84444
Remote Similarity	0.5862	NPC145217
Remote Similarity	0.5862	NPC126915
Remote Similarity	0.5862	NPC122962
Remote Similarity	0.5769	NPC317724
Remote Similarity	0.5714	NPC327718
Remote Similarity	0.5667	NPC139131
Remote Similarity	0.5667	NPC319034
Remote Similarity	0.5667	NPC63121
Remote Similarity	0.5667	NPC272998
Remote Similarity	0.5667	NPC193062
Remote Similarity	0.5667	NPC66124
Remote Similarity	0.5667	NPC205141
Remote Similarity	0.5667	NPC181516
Remote Similarity	0.5667	NPC197356
Remote Similarity	0.5667	NPC1748
Remote Similarity	0.5667	NPC291158
Remote Similarity	0.5667	NPC72324
Remote Similarity	0.5667	NPC185538
Remote Similarity	0.5652	NPC61373
Remote Similarity	0.5652	NPC85721
Remote Similarity	0.56	NPC306009

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