NPASS drugs

Drug Information

Drug ID:	NPD6931
Drug Name:	"Calcitriol; 1,25-dihydroxyvitamin D3"
Molecular Formula:	C27H44O3
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](CCCC(O)(C)C)C)C)/C1
Standard InCHI:	"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1"
Standard InCHIKey:	GMRQFYUYWCNGIN-NKMMMXOESA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6931

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	113458
0.1-0.2	89730
0.2-0.3	8029
0.3-0.4	457
0.4-0.5	26
0.5-0.6	20
0.6-0.7	9
0.7-0.8	6
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	1.0	NPC63893
High Similarity	1.0	NPC324772
High Similarity	1.0	NPC611865
Intermediate Similarity	0.807	NPC320525
Intermediate Similarity	0.807	NPC320548
Intermediate Similarity	0.7966	NPC23466
Intermediate Similarity	0.7414	NPC27395
Intermediate Similarity	0.7414	NPC611888
Intermediate Similarity	0.7258	NPC324848
Intermediate Similarity	0.7167	NPC316856
Intermediate Similarity	0.7167	NPC607632
Remote Similarity	0.6721	NPC561755
Remote Similarity	0.623	NPC269877
Remote Similarity	0.623	NPC491268
Remote Similarity	0.623	NPC611772
Remote Similarity	0.6094	NPC490688
Remote Similarity	0.6032	NPC315261
Remote Similarity	0.6032	NPC270931
Remote Similarity	0.6032	NPC490061
Remote Similarity	0.6032	NPC562336
Remote Similarity	0.5441	NPC328248
Remote Similarity	0.5385	NPC321555
Remote Similarity	0.5362	NPC322146
Remote Similarity	0.5312	NPC141818
Remote Similarity	0.5231	NPC153043
Remote Similarity	0.5231	NPC49422
Remote Similarity	0.5231	NPC58258
Remote Similarity	0.5231	NPC220569
Remote Similarity	0.5231	NPC67059
Remote Similarity	0.5231	NPC220672
Remote Similarity	0.5231	NPC104448
Remote Similarity	0.5231	NPC120474
Remote Similarity	0.5231	NPC9161
Remote Similarity	0.5231	NPC178317
Remote Similarity	0.5231	NPC5386
Remote Similarity	0.5231	NPC287442
Remote Similarity	0.5231	NPC146946
Remote Similarity	0.5231	NPC611829
Remote Similarity	0.5224	NPC325017
Remote Similarity	0.5152	NPC329090

Drug Structure

NPD6931 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -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 -5.3989 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 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 -3.0085 -0.6977 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 -2.0303 -0.4898 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 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 -3.6776 0.0454 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 -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 -4.6557 -0.1625 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 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 -5.3249 0.5806 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 -6.3030 0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 22 28 1 6 0 0 0 23 27 1 1 0 0 0 24 27 1 1 0 0 0 25 29 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	DIB006677
DrugBank	DB05314
ChEMBL
IUPHAR/BPS	2779
PharmaGKB
KEGG Drug
PubChem CID	5280453
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.7547
MLogP	4.1
XLogP	6.745
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1