NPASS drugs

Drug Information

Drug ID:	NPD3700
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Standard InCHIKey:	QGXBDMJGAMFCBF-HLUDHZFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3700

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	153
0.1-0.2	1618
0.2-0.3	7249
0.3-0.4	10653
0.4-0.5	4251
0.5-0.6	3871
0.6-0.7	2261
0.7-0.8	685
0.8-0.85	86
0.85-0.9	32
0.9-0.95	21
0.95-1	10

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	NPC327728
High Similarity	1.0	NPC6120
High Similarity	1.0	NPC213178
High Similarity	1.0	NPC131892
High Similarity	0.9697	NPC156277
High Similarity	0.9697	NPC320549
High Similarity	0.9697	NPC151018
High Similarity	0.9697	NPC58057
High Similarity	0.9697	NPC89310
High Similarity	0.9552	NPC232112

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3700 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5147 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 -2.4178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8386 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.4504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0284 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 6 0 0 0 13 20 1 1 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014773
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5879
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	0.2387
MLogP	3.33
XLogP	4.3
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0