NPASS drugs

Drug Information

Drug ID:	NPD2067
Drug Name:	FR-62765
Molecular Formula:	C16H18O5
Canonical SMILES:	CCOC(=O)CCC1OC(=O)C(=C1c1ccccc1)OC
Standard InCHI:	InChI=1S/C16H18O5/c1-3-20-13(17)10-9-12-14(11-7-5-4-6-8-11)15(19-2)16(18)21-12/h4-8,12H,3,9-10H2,1-2H3
Standard InCHIKey:	ODHJHYPKZNTPCS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2067

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	157
0.1-0.2	686
0.2-0.3	1662
0.3-0.4	4309
0.4-0.5	7799
0.5-0.6	11437
0.6-0.7	4376
0.7-0.8	451
0.8-0.85	12
0.85-0.9	1
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
High Similarity	0.8611	NPC474364
Intermediate Similarity	0.844	NPC281604
Intermediate Similarity	0.8411	NPC269644
Intermediate Similarity	0.8304	NPC161611
Intermediate Similarity	0.823	NPC307651
Intermediate Similarity	0.819	NPC270654
Intermediate Similarity	0.8182	NPC156648
Intermediate Similarity	0.8108	NPC469636
Intermediate Similarity	0.8087	NPC216387
Intermediate Similarity	0.8083	NPC471466

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Drug Structure

NPD2067 OpenBabel08211701392D 21 22 0 0 1 0 0 0 0 0999 V2000 -2.7193 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2330 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 1.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010341
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.12
ALogP	-0.3595
MLogP	2.67
XLogP	4.312
HDA	5
HBD	0
Rotatable Bonds	9
TPSA	61.83
RO5 Violation	0