NPASS drugs

Drug Information

Drug ID:	NPD8988
Drug Name:
Molecular Formula:	C6H12O
Canonical SMILES:	OC1CCCCC1
Standard InCHI:	InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Standard InCHIKey:	HPXRVTGHNJAIIH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8988

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	671
0.1-0.2	15189
0.2-0.3	10506
0.3-0.4	3692
0.4-0.5	608
0.5-0.6	132
0.6-0.7	60
0.7-0.8	26
0.8-0.85	4
0.85-0.9	1
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	NPC325345
High Similarity	0.8519	NPC560
Intermediate Similarity	0.8276	NPC110884
Intermediate Similarity	0.8148	NPC213764
Intermediate Similarity	0.8148	NPC232554
Intermediate Similarity	0.8148	NPC275462
Intermediate Similarity	0.7931	NPC159845
Intermediate Similarity	0.7857	NPC252154
Intermediate Similarity	0.7778	NPC245688
Intermediate Similarity	0.7742	NPC267243

Showing 1 to 10 of 118 entries

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Drug Structure

External Identifiers

TTD	DNCL003364
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7966
ChEBI
CAS Number

Drug Properties

Molecular Weight	100.09
ALogP	-1.9507
MLogP	2.01
XLogP	1.329
HDA	1
HBD	1
Rotatable Bonds	1
TPSA	20.23
RO5 Violation	0