NPASS drugs

Drug Information

Drug ID:	NPD5790
Drug Name:
Molecular Formula:	C23H40O5
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)O
Standard InCHI:	InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,14-15,17-22,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
Standard InCHIKey:	FPABVZYYTCHNMK-YNRDDPJXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5790

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	96
0.1-0.2	662
0.2-0.3	3205
0.3-0.4	9659
0.4-0.5	7520
0.5-0.6	5559
0.6-0.7	3828
0.7-0.8	346
0.8-0.85	5
0.85-0.9	3
0.9-0.95	3
0.95-1	4

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	0.973	NPC27949
High Similarity	0.973	NPC260814
High Similarity	0.973	NPC39547
High Similarity	0.973	NPC323249
High Similarity	0.9351	NPC316844
High Similarity	0.9351	NPC88735
High Similarity	0.9136	NPC316629
High Similarity	0.8608	NPC201225
High Similarity	0.8519	NPC7414
High Similarity	0.85	NPC115418

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Drug Structure

NPD5790 OpenBabel08211708292D 31 31 0 0 1 0 0 0 0 0999 V2000 5.9280 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 8.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 7.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 1 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 0.6544 6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -2.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 18 11 1 6 0 0 0 18 24 1 0 0 0 0 19 12 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 1 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283077
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.29
ALogP	-2.5715
MLogP	3.44
XLogP	4.407
HDA	5
HBD	3
Rotatable Bonds	20
TPSA	86.99
RO5 Violation	1