NPASS drugs

Drug Information

Drug ID:	NPD6926
Drug Name:	Calcifediol; 25-Hydroxycholecalciferol
Molecular Formula:	C27H44O2
Canonical SMILES:	O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Standard InCHIKey:	JWUBBDSIWDLEOM-DTOXIADCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6926

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	84
0.1-0.2	684
0.2-0.3	3323
0.3-0.4	11095
0.4-0.5	6711
0.5-0.6	5047
0.6-0.7	3025
0.7-0.8	740
0.8-0.85	122
0.85-0.9	45
0.9-0.95	9
0.95-1	5

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	NPC27395
High Similarity	1.0	NPC329090
High Similarity	0.9855	NPC319090
High Similarity	0.9855	NPC328104
High Similarity	0.9714	NPC315261
High Similarity	0.9412	NPC167272
High Similarity	0.9412	NPC269877
High Similarity	0.9275	NPC9161
High Similarity	0.9275	NPC49422
High Similarity	0.9189	NPC324772

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Drug Structure

NPD6926 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 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 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 2 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 1 0 0 0 25 27 1 1 0 0 0 26 29 1 0 0 0 0 27 5 1 1 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000290
DrugBank	DB00146
ChEMBL	CHEMBL1040
IUPHAR/BPS	6921
PharmaGKB	PA164745614
KEGG Drug
PubChem CID	5283731
ChEBI	17933
CAS Number	19356-17-3

Drug Properties

Molecular Weight	400.33
ALogP	1.3278
MLogP	4.21
XLogP	7.931
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	40.46
RO5 Violation	1