NPASS drugs

Drug Information

Drug ID:	NPD6696
Drug Name:	BO-653
Molecular Formula:	C26H44O2
Canonical SMILES:	CCCCCC1(CCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3
Standard InCHIKey:	AGURKSYKTJQPNA-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6696

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	265
0.1-0.2	1257
0.2-0.3	2375
0.3-0.4	7307
0.4-0.5	6488
0.5-0.6	4046
0.6-0.7	7505
0.7-0.8	1549
0.8-0.85	76
0.85-0.9	19
0.9-0.95	3
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	0.9167	NPC45663
High Similarity	0.9091	NPC168707
High Similarity	0.9091	NPC48623
High Similarity	0.8917	NPC139047
High Similarity	0.8898	NPC325003
High Similarity	0.8843	NPC471449
High Similarity	0.8819	NPC266868
High Similarity	0.875	NPC11089
High Similarity	0.875	NPC126759
High Similarity	0.875	NPC196193

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Drug Structure

NPD6696 OpenBabel08211710072D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.0519 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 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 4.4152 1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001210
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.33
ALogP	1.4201
MLogP	4.1
XLogP	9.823
HDA	0
HBD	1
Rotatable Bonds	19
TPSA	29.46
RO5 Violation	1