NPASS drugs

Drug Information

Drug ID:	NPD4196
Drug Name:
Molecular Formula:	C20H28O2
Canonical SMILES:	C#CCCCC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
Standard InCHIKey:	ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4196

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	190
0.1-0.2	1162
0.2-0.3	2167
0.3-0.4	6175
0.4-0.5	7974
0.5-0.6	5758
0.6-0.7	5821
0.7-0.8	1537
0.8-0.85	89
0.85-0.9	15
0.9-0.95	2
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	0.913	NPC174087
High Similarity	0.9115	NPC242136
High Similarity	0.8879	NPC83718
High Similarity	0.8761	NPC95172
High Similarity	0.8729	NPC474890
High Similarity	0.8729	NPC161943
High Similarity	0.8729	NPC273282
High Similarity	0.8699	NPC254492
High Similarity	0.8655	NPC473767
High Similarity	0.8629	NPC176130

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Drug Structure

NPD4196 OpenBabel08211704332D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 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 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 3 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003775
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60542
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.21
ALogP	2.9624
MLogP	3.44
XLogP	5.75
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	37.3
RO5 Violation	1