NPASS drugs

Drug Information

Drug ID:	NPD6118
Drug Name:	Cholic Acid
Molecular Formula:	C24H40O5
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
Standard InCHI:	InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Standard InCHIKey:	BHQCQFFYRZLCQQ-OELDTZBJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6118

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	188
0.1-0.2	1669
0.2-0.3	5227
0.3-0.4	11484
0.4-0.5	4207
0.5-0.6	3576
0.6-0.7	3148
0.7-0.8	1178
0.8-0.85	133
0.85-0.9	55
0.9-0.95	14
0.95-1	11

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	1.0	NPC171426
High Similarity	1.0	NPC324700
High Similarity	1.0	NPC224802
High Similarity	1.0	NPC34046
High Similarity	1.0	NPC80089
High Similarity	0.9863	NPC201276
High Similarity	0.9863	NPC80891
High Similarity	0.9722	NPC4209
High Similarity	0.9589	NPC207010
High Similarity	0.9589	NPC317913

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Drug Structure

NPD6118 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -0.0015 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 1.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -2.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 1.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5431 -2.4450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2368 -2.4445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8476 0.4890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6952 -0.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8473 0.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5416 3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -1.4670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5428 -1.4665 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 5.0841 -2.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 4.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 2.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -2.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -3.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 3.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 24 1 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 1 1 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 22 1 0 0 0 0 19 26 1 1 0 0 0 20 24 1 1 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB02659
ChEMBL	CHEMBL205596
IUPHAR/BPS	609
PharmaGKB
KEGG Drug	D10699
PubChem CID
ChEBI	16359
CAS Number	81-25-4

Drug Properties

Molecular Weight	408.29
ALogP	-0.4664
MLogP	3.55
XLogP	4.093
HDA	5
HBD	4
Rotatable Bonds	11
TPSA	97.99
RO5 Violation	0