NPASS drugs

Drug Information

Drug ID:	NPD3171
Drug Name:
Molecular Formula:	C18H30O2
Canonical SMILES:	OCC[C@@H]1CC[C@@H]2[C@@H](C1)CC[C@]1([C@H]2CC[C@@H]1C(=O)C)C
Standard InCHI:	InChI=1S/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16+,17-,18+/m0/s1
Standard InCHIKey:	OOTXTVKIKCULJJ-UIGZQWRCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3171

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	138
0.1-0.2	1698
0.2-0.3	9324
0.3-0.4	8901
0.4-0.5	4392
0.5-0.6	3907
0.6-0.7	1997
0.7-0.8	436
0.8-0.85	58
0.85-0.9	28
0.9-0.95	11
0.95-1	0

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	0.9091	NPC151018
High Similarity	0.9091	NPC156277
High Similarity	0.9091	NPC320549
High Similarity	0.9091	NPC58057
High Similarity	0.9091	NPC473267
High Similarity	0.9077	NPC324607
High Similarity	0.9077	NPC321732
High Similarity	0.9077	NPC6120
High Similarity	0.9077	NPC213178
High Similarity	0.9077	NPC131892

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Drug Structure

NPD3171 OpenBabel08211702562D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 8 1 1 0 0 0 14 7 1 1 0 0 0 14 15 1 0 0 0 0 15 4 1 6 0 0 0 15 17 1 0 0 0 0 16 18 1 1 0 0 0 17 18 1 1 0 0 0 18 2 1 1 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014755
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126873
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.22
ALogP	-0.4129
MLogP	3.22
XLogP	5.075
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	1