NPASS drugs

Drug Information

Drug ID:	NPD6923
Drug Name:	Cholecalciferol
Molecular Formula:	C27H44O
Canonical SMILES:	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)C
Standard InCHI:	"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1"
Standard InCHIKey:	QYSXJUFSXHHAJI-YRZJJWOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6923

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	110023
0.1-0.2	92342
0.2-0.3	8527
0.3-0.4	712
0.4-0.5	85
0.5-0.6	12
0.6-0.7	12
0.7-0.8	18
0.8-0.85	6
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	NPC269877
High Similarity	1.0	NPC491268
High Similarity	1.0	NPC611772
Intermediate Similarity	0.8491	NPC27395
Intermediate Similarity	0.8491	NPC611888
Intermediate Similarity	0.8148	NPC315261
Intermediate Similarity	0.8148	NPC270931
Intermediate Similarity	0.8148	NPC490061
Intermediate Similarity	0.8148	NPC562336
Intermediate Similarity	0.7455	NPC153043
Intermediate Similarity	0.7455	NPC49422
Intermediate Similarity	0.7455	NPC58258
Intermediate Similarity	0.7455	NPC220569
Intermediate Similarity	0.7455	NPC67059
Intermediate Similarity	0.7455	NPC220672
Intermediate Similarity	0.7455	NPC104448
Intermediate Similarity	0.7455	NPC120474
Intermediate Similarity	0.7455	NPC9161
Intermediate Similarity	0.7455	NPC178317
Intermediate Similarity	0.7455	NPC5386
Intermediate Similarity	0.7455	NPC287442
Intermediate Similarity	0.7455	NPC146946
Intermediate Similarity	0.7455	NPC611829
Intermediate Similarity	0.7288	NPC328248
Intermediate Similarity	0.7167	NPC322146
Intermediate Similarity	0.7069	NPC325017
Intermediate Similarity	0.7018	NPC329090
Remote Similarity	0.6949	NPC490688
Remote Similarity	0.65	NPC321730
Remote Similarity	0.6441	NPC321555
Remote Similarity	0.6379	NPC141818
Remote Similarity	0.6333	NPC328104
Remote Similarity	0.6333	NPC319090
Remote Similarity	0.6333	NPC324156
Remote Similarity	0.623	NPC63893
Remote Similarity	0.623	NPC324772
Remote Similarity	0.623	NPC611865
Remote Similarity	0.6129	NPC320548
Remote Similarity	0.6129	NPC321554
Remote Similarity	0.5846	NPC23466
Remote Similarity	0.5625	NPC320525
Remote Similarity	0.55	NPC119313
Remote Similarity	0.55	NPC109280
Remote Similarity	0.55	NPC183927
Remote Similarity	0.55	NPC604596
Remote Similarity	0.5303	NPC317461
Remote Similarity	0.5294	NPC324848
Remote Similarity	0.5246	NPC611620
Remote Similarity	0.5238	NPC325911
Remote Similarity	0.5152	NPC316856
Remote Similarity	0.5152	NPC607632

Drug Structure

NPD6923 OpenBabel08211710072D 29 31 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 3.4641 2.0000 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 -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 5.1962 2.0000 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 6.0622 1.5000 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 -4.6557 -0.1625 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 -1.7213 0.4612 0.0000 C 0 0 2 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 1 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 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 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 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 17 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 21 4 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 1 0 0 0 26 27 1 1 0 0 0 27 5 1 1 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001273
DrugBank	DB00169
ChEMBL	CHEMBL1042
IUPHAR/BPS
PharmaGKB	PA164748138
KEGG Drug	D00188
PubChem CID	0
ChEBI	28940
CAS Number	67-97-0

Drug Properties

Molecular Weight	384.34
ALogP	1.7669
MLogP	4.32
XLogP	9.896
HDA	1
HBD	1
Rotatable Bonds	11
TPSA	20.23
RO5 Violation	1