NPASS drugs

Drug Information

Drug ID:	NPD7145
Drug Name:	Doxercalciferol
Molecular Formula:	C28H44O2
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1
Standard InCHI:	"InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1"
Standard InCHIKey:	HKXBNHCUPKIYDM-CGMHZMFXSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7145

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	97561
0.1-0.2	104654
0.2-0.3	8916
0.3-0.4	517
0.4-0.5	37
0.5-0.6	11
0.6-0.7	4
0.7-0.8	19
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8704	NPC316856
High Similarity	0.8704	NPC607632
Intermediate Similarity	0.7321	NPC153043
Intermediate Similarity	0.7321	NPC49422
Intermediate Similarity	0.7321	NPC58258
Intermediate Similarity	0.7321	NPC220569
Intermediate Similarity	0.7321	NPC67059
Intermediate Similarity	0.7321	NPC220672
Intermediate Similarity	0.7321	NPC104448
Intermediate Similarity	0.7321	NPC120474
Intermediate Similarity	0.7321	NPC9161
Intermediate Similarity	0.7321	NPC178317
Intermediate Similarity	0.7321	NPC5386
Intermediate Similarity	0.7321	NPC287442
Intermediate Similarity	0.7321	NPC146946
Intermediate Similarity	0.7321	NPC611829
Intermediate Similarity	0.7241	NPC63893
Intermediate Similarity	0.7241	NPC324772
Intermediate Similarity	0.7241	NPC611865
Intermediate Similarity	0.7119	NPC320525
Intermediate Similarity	0.7119	NPC320548
Remote Similarity	0.6774	NPC23466
Remote Similarity	0.6667	NPC324848
Remote Similarity	0.6491	NPC611620
Remote Similarity	0.6393	NPC325017
Remote Similarity	0.5397	NPC269877
Remote Similarity	0.5397	NPC78738
Remote Similarity	0.5397	NPC491268
Remote Similarity	0.5397	NPC611772
Remote Similarity	0.5231	NPC315261
Remote Similarity	0.5231	NPC27395
Remote Similarity	0.5231	NPC270931
Remote Similarity	0.5231	NPC490061
Remote Similarity	0.5231	NPC562336
Remote Similarity	0.5231	NPC611888
Remote Similarity	0.5075	NPC490688

Drug Structure

NPD7145 OpenBabel08211711362D 32 34 0 0 1 0 0 0 0 0999 V2000 4.6046 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -2.3920 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 -3.4641 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 -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 3.0085 -0.6977 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 -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 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.6488 0.0000 C 0 0 1 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 -4.3301 1.5000 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 -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 2 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 -5.1962 2.0000 0.0000 C 0 0 1 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 -7.7942 0.5000 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 18 1 0 0 0 0 2 18 1 0 0 0 0 5 21 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 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 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 19 3 1 1 0 0 0 20 4 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 29 1 1 0 0 0 25 28 1 6 0 0 0 26 28 1 6 0 0 0 27 30 1 6 0 0 0 28 6 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000782
DrugBank	DB06410
ChEMBL	CHEMBL1200810
IUPHAR/BPS	2790
PharmaGKB
KEGG Drug	D01009
PubChem CID	5281107
ChEBI	4712
CAS Number	54573-75-0

Drug Properties

Molecular Weight	412.33
ALogP	1.5718
MLogP	4.32
XLogP	8.694
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	40.46
RO5 Violation	1