NPASS drugs

Drug Information

Drug ID:	NPD6925
Drug Name:	Alfacalcidol
Molecular Formula:	C27H44O2
Canonical SMILES:	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)C
Standard InCHI:	"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1"
Standard InCHIKey:	OFHCOWSQAMBJIW-AVJTYSNKSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6925

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	113890
0.1-0.2	89789
0.2-0.3	7394
0.3-0.4	559
0.4-0.5	65
0.5-0.6	28
0.6-0.7	3
0.7-0.8	8
0.8-0.85	1
0.85-0.9	3
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	0.8519	NPC63893
High Similarity	0.8519	NPC324772
High Similarity	0.8519	NPC611865
Intermediate Similarity	0.8036	NPC320548
Intermediate Similarity	0.7931	NPC23466
Intermediate Similarity	0.7719	NPC320525
Intermediate Similarity	0.7321	NPC269877
Intermediate Similarity	0.7321	NPC491268
Intermediate Similarity	0.7321	NPC611772
Intermediate Similarity	0.7213	NPC324848
Intermediate Similarity	0.7119	NPC316856
Intermediate Similarity	0.7119	NPC607632
Remote Similarity	0.6271	NPC141818
Remote Similarity	0.623	NPC27395
Remote Similarity	0.623	NPC611888
Remote Similarity	0.5968	NPC315261
Remote Similarity	0.5968	NPC270931
Remote Similarity	0.5968	NPC490061
Remote Similarity	0.5968	NPC562336
Remote Similarity	0.5625	NPC561755
Remote Similarity	0.5397	NPC153043
Remote Similarity	0.5397	NPC49422
Remote Similarity	0.5397	NPC58258
Remote Similarity	0.5397	NPC220569
Remote Similarity	0.5397	NPC67059
Remote Similarity	0.5397	NPC220672
Remote Similarity	0.5397	NPC104448
Remote Similarity	0.5397	NPC120474
Remote Similarity	0.5397	NPC9161
Remote Similarity	0.5397	NPC178317
Remote Similarity	0.5397	NPC5386
Remote Similarity	0.5397	NPC287442
Remote Similarity	0.5397	NPC146946
Remote Similarity	0.5397	NPC611829
Remote Similarity	0.5373	NPC328248
Remote Similarity	0.5294	NPC322146
Remote Similarity	0.5161	NPC119313
Remote Similarity	0.5161	NPC109280
Remote Similarity	0.5161	NPC183927
Remote Similarity	0.5161	NPC604596
Remote Similarity	0.5152	NPC325017
Remote Similarity	0.5077	NPC329090
Remote Similarity	0.5075	NPC490688

Drug Structure

NPD6925 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 -5.3249 0.5806 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 -2.3904 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 -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 -3.6776 0.0454 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 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 -4.6557 -0.1625 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 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 4 20 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 19 3 1 1 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 1 0 0 0 25 27 1 1 0 0 0 26 29 1 1 0 0 0 27 5 1 1 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01436
ChEMBL	CHEMBL1601669
IUPHAR/BPS
PharmaGKB	PA164746469
KEGG Drug	D01518
PubChem CID	0
ChEBI	31186
CAS Number	41294-56-8

Drug Properties

Molecular Weight	400.33
ALogP	1.1938
MLogP	4.21
XLogP	8.71
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	40.46
RO5 Violation	1