NPASS drugs

Drug Information

Drug ID:	NPD7524
Drug Name:	Eldecalcitol
Molecular Formula:	C30H50O5
Canonical SMILES:	OCCCO[C@@H]1[C@H](O)C/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]1O
Standard InCHI:	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
Standard InCHIKey:	FZEXGDDBXLBRTD-AYIMTCTASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7524

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	117
0.1-0.2	768
0.2-0.3	2726
0.3-0.4	5902
0.4-0.5	10621
0.5-0.6	5780
0.6-0.7	4123
0.7-0.8	810
0.8-0.85	39
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	0.9506	NPC320548
High Similarity	0.9259	NPC320525
High Similarity	0.9136	NPC324772
High Similarity	0.8642	NPC315261
Intermediate Similarity	0.8395	NPC329090
Intermediate Similarity	0.8395	NPC27395
Intermediate Similarity	0.8315	NPC474668
Intermediate Similarity	0.8293	NPC328104
Intermediate Similarity	0.8293	NPC319090
Intermediate Similarity	0.828	NPC103165

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Drug Structure

NPD7524 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 -8.4526 -0.2956 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 -11.4611 -2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5100 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0706 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7398 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7835 -1.0388 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 -1.5000 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 -6.8053 -0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7179 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3870 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3652 -1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 2 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 1 1 1 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 24 30 1 1 0 0 0 25 30 1 1 0 0 0 26 28 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 35 1 6 0 0 0 29 34 1 0 0 0 0 30 5 1 1 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05295
ChEMBL
IUPHAR/BPS	2783
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	73927
CAS Number	104121-92-8

Drug Properties

Molecular Weight	490.37
ALogP	0.1131
MLogP	4.21
XLogP	5.883
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	90.15
RO5 Violation	1