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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6081

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	135056
0.1-0.2	72149
0.2-0.3	4300
0.3-0.4	213
0.4-0.5	12
0.5-0.6	8
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6949	NPC517962
Remote Similarity	0.5556	NPC320144
Remote Similarity	0.5385	NPC327626
Remote Similarity	0.5385	NPC106654
Remote Similarity	0.5385	NPC510915
Remote Similarity	0.5385	NPC597521
Remote Similarity	0.5312	NPC185465
Remote Similarity	0.5312	NPC555031
Remote Similarity	0.5231	NPC504551

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	0
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