NPASS drugs

Drug Information

Drug ID:	NPD6081
Drug Name:	Dehydrocholic Acid
Molecular Formula:	C24H34O5
Canonical SMILES:	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C
Standard InCHI:	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Standard InCHIKey:	OHXPGWPVLFPUSM-KLRNGDHRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6081

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	162
0.1-0.2	1860
0.2-0.3	9543
0.3-0.4	8427
0.4-0.5	4509
0.5-0.6	4056
0.6-0.7	1895
0.7-0.8	339
0.8-0.85	65
0.85-0.9	27
0.9-0.95	7
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	0.9412	NPC472309
High Similarity	0.9286	NPC472311
High Similarity	0.9265	NPC108131
High Similarity	0.9242	NPC268736
High Similarity	0.9242	NPC42060
High Similarity	0.9242	NPC477931
High Similarity	0.9118	NPC474962
High Similarity	0.8971	NPC470956
High Similarity	0.8857	NPC469940
High Similarity	0.8841	NPC196197

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Drug Structure

NPD6081 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.0015 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -2.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 1.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5321 -2.4345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2186 -2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6879 -0.9732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -1.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5319 -1.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0848 -2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 -2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 1.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 4.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 3.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 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 1 1 1 0 0 0 13 16 1 0 0 0 0 14 23 1 1 0 0 0 15 25 2 0 0 0 0 16 24 1 6 0 0 0 17 22 1 0 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 19 1 1 0 0 0 23 2 1 6 0 0 0 24 3 1 6 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015637
DrugBank	DB11622
ChEMBL	CHEMBL514446
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	31459
CAS Number	81-23-2

Drug Properties

Molecular Weight	402.24
ALogP	0.0961
MLogP	3.55
XLogP	2.664
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	88.51
RO5 Violation	0