NPASS drugs

Drug Information

Drug ID:	NPD6932
Drug Name:	Paricalcitol
Molecular Formula:	C27H44O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)C1
Standard InCHI:	"InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1"
Standard InCHIKey:	BPKAHTKRCLCHEA-UBFJEZKGSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6932

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	97552
0.1-0.2	105249
0.2-0.3	8433
0.3-0.4	413
0.4-0.5	69
0.5-0.6	18
0.6-0.7	2
0.7-0.8	2
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
Intermediate Similarity	0.7368	NPC316856
Intermediate Similarity	0.7368	NPC607632
Remote Similarity	0.6897	NPC325017
Remote Similarity	0.614	NPC611620
Remote Similarity	0.5833	NPC153043
Remote Similarity	0.5833	NPC49422
Remote Similarity	0.5833	NPC58258
Remote Similarity	0.5833	NPC220569
Remote Similarity	0.5833	NPC67059
Remote Similarity	0.5833	NPC220672
Remote Similarity	0.5833	NPC104448
Remote Similarity	0.5833	NPC120474
Remote Similarity	0.5833	NPC9161
Remote Similarity	0.5833	NPC178317
Remote Similarity	0.5833	NPC5386
Remote Similarity	0.5833	NPC287442
Remote Similarity	0.5833	NPC146946
Remote Similarity	0.5833	NPC611829
Remote Similarity	0.5079	NPC78738
Remote Similarity	0.5077	NPC63893
Remote Similarity	0.5077	NPC324772
Remote Similarity	0.5077	NPC611865

Drug Structure

NPD6932 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -5.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.9543 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 3.4641 3.0000 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 -1.2601 -1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2308 -3.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5398 -4.6485 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 3.4641 -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 0.1293 -5.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -6.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 3 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 1 1 1 0 0 0 18 24 1 0 0 0 0 19 2 1 6 0 0 0 19 26 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 6 0 0 0 23 29 1 1 0 0 0 24 27 1 1 0 0 0 25 27 1 1 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000211
DrugBank	DB00910
ChEMBL	CHEMBL1200622
IUPHAR/BPS	2791
PharmaGKB	PA450798
KEGG Drug	D00930
PubChem CID	5281104
ChEBI	7931
CAS Number	131918-61-1

Drug Properties

Molecular Weight	416.33
ALogP	0.6832
MLogP	4.1
XLogP	6.14
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1