NPASS drugs

Drug Information

Drug ID:	NPD3050
Drug Name:
Molecular Formula:	C18H23NO2
Canonical SMILES:	COC[C@@]1(C)CCCN2[C@@H]1c1oc3c(c1CC2)cccc3
Standard InCHI:	InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1
Standard InCHIKey:	OCUKPFWNSAAHRP-QZTJIDSGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3050

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	235
0.1-0.2	1044
0.2-0.3	3631
0.3-0.4	8750
0.4-0.5	3797
0.5-0.6	11235
0.6-0.7	2101
0.7-0.8	97
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7988	NPC133817
Intermediate Similarity	0.7988	NPC476443
Intermediate Similarity	0.7831	NPC223873
Intermediate Similarity	0.7716	NPC216149
Intermediate Similarity	0.7716	NPC208170
Intermediate Similarity	0.7667	NPC222524
Intermediate Similarity	0.7606	NPC477258
Intermediate Similarity	0.7582	NPC27887
Intermediate Similarity	0.7568	NPC477259
Intermediate Similarity	0.7568	NPC169387

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Drug Structure

NPD3050 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -1.3379 2.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8332 1.4440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3478 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 18 1 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB014452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301276
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.17
ALogP	0.0939
MLogP	3.11
XLogP	3.39
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	25.61
RO5 Violation	0