NPASS drugs

Drug Information

Drug ID:	NPD5776
Drug Name:	Becocalcidiol
Molecular Formula:	C23H36O2
Canonical SMILES:	CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)C
Standard InCHI:	"InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1"
Standard InCHIKey:	QSLUXQQUPXBIHH-YHSKWIAJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5776

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	106989
0.1-0.2	93832
0.2-0.3	10371
0.3-0.4	495
0.4-0.5	20
0.5-0.6	17
0.6-0.7	0
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	0.5614	NPC141818
Remote Similarity	0.5517	NPC269877
Remote Similarity	0.5517	NPC491268
Remote Similarity	0.5517	NPC611772
Remote Similarity	0.55	NPC63893
Remote Similarity	0.55	NPC324772
Remote Similarity	0.55	NPC611865
Remote Similarity	0.541	NPC320525
Remote Similarity	0.541	NPC320548
Remote Similarity	0.5333	NPC315261
Remote Similarity	0.5333	NPC27395
Remote Similarity	0.5333	NPC270931
Remote Similarity	0.5333	NPC490061
Remote Similarity	0.5333	NPC562336
Remote Similarity	0.5333	NPC611888
Remote Similarity	0.5156	NPC23466
Remote Similarity	0.5077	NPC324848

Drug Structure

NPD5776 OpenBabel08211708292D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.0085 -0.6977 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 6.9282 2.0000 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 -2.0303 -0.4898 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 1.7321 -1.0000 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 2.5981 0.5000 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 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 1 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 4.3301 0.5000 0.0000 C 0 0 0 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 -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 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 16 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 3 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 2 1 6 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 1 0 0 0 20 23 1 1 0 0 0 21 24 1 6 0 0 0 22 25 1 1 0 0 0 23 4 1 1 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB04891
ChEMBL	CHEMBL2104955
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number	524067-21-8

Drug Properties

Molecular Weight	344.27
ALogP	0.5114
MLogP	3.77
XLogP	6.029
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	40.46
RO5 Violation	1