NPASS drugs

Drug Information

Drug ID:	NPD6929
Drug Name:	Tacalcitol
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](CC[C@H](C(C)C)O)C)C)/C1
Standard InCHI:	"InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1"
Standard InCHIKey:	BJYLYJCXYAMOFT-RSFVBTMBSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6929

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	110556
0.1-0.2	92532
0.2-0.3	8048
0.3-0.4	535
0.4-0.5	29
0.5-0.6	22
0.6-0.7	9
0.7-0.8	5
0.8-0.85	3
0.85-0.9	1
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	0.8545	NPC320548
Intermediate Similarity	0.8036	NPC63893
Intermediate Similarity	0.8036	NPC324772
Intermediate Similarity	0.8036	NPC611865
Intermediate Similarity	0.7586	NPC320525
Intermediate Similarity	0.75	NPC23466
Intermediate Similarity	0.7097	NPC324848
Intermediate Similarity	0.7	NPC316856
Intermediate Similarity	0.7	NPC607632
Remote Similarity	0.6393	NPC315261
Remote Similarity	0.6393	NPC270931
Remote Similarity	0.6393	NPC490061
Remote Similarity	0.6393	NPC562336
Remote Similarity	0.6333	NPC269877
Remote Similarity	0.6333	NPC491268
Remote Similarity	0.6333	NPC611772
Remote Similarity	0.6129	NPC27395
Remote Similarity	0.6129	NPC611888
Remote Similarity	0.5556	NPC153043
Remote Similarity	0.5556	NPC49422
Remote Similarity	0.5556	NPC58258
Remote Similarity	0.5556	NPC220569
Remote Similarity	0.5556	NPC67059
Remote Similarity	0.5556	NPC220672
Remote Similarity	0.5556	NPC104448
Remote Similarity	0.5556	NPC120474
Remote Similarity	0.5556	NPC9161
Remote Similarity	0.5556	NPC178317
Remote Similarity	0.5556	NPC5386
Remote Similarity	0.5556	NPC287442
Remote Similarity	0.5556	NPC146946
Remote Similarity	0.5556	NPC611829
Remote Similarity	0.5538	NPC561755
Remote Similarity	0.5522	NPC328248
Remote Similarity	0.5441	NPC322146
Remote Similarity	0.5397	NPC141818
Remote Similarity	0.5303	NPC325017
Remote Similarity	0.5224	NPC490688
Remote Similarity	0.5152	NPC328104
Remote Similarity	0.5152	NPC319090

Drug Structure

NPD6929 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.6702 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -3.3430 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 -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 -3.0085 -0.6977 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 -2.6483 -2.3920 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 -3.3175 -1.6488 0.0000 C 0 0 2 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 -4.2956 -1.8567 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 -4.6046 -2.8078 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 17 1 0 0 0 0 2 17 1 0 0 0 0 4 19 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 3 1 1 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 26 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 13 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 1 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	DNAP001436
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283734
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.4275
MLogP	4.1
XLogP	6.414
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1