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:	Phase 3
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7524

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	76692
0.1-0.2	124933
0.2-0.3	9984
0.3-0.4	91
0.4-0.5	34
0.5-0.6	3
0.6-0.7	3
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	0.6056	NPC63893
Remote Similarity	0.6056	NPC324772
Remote Similarity	0.6056	NPC611865
Remote Similarity	0.5694	NPC27395
Remote Similarity	0.5694	NPC611888
Remote Similarity	0.5128	NPC23466

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	0
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