NPASS drugs

Drug Information

Drug ID:	NPD6924
Drug Name:	Calcifediol
Molecular Formula:	C27H44O2.H2O
Canonical SMILES:	O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1.O
Standard InCHI:	"InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1"
Standard InCHIKey:	WRLFSJXJGJBFJQ-WPUCQFJDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6924

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	109608
0.1-0.2	92161
0.2-0.3	9234
0.3-0.4	659
0.4-0.5	31
0.5-0.6	8
0.6-0.7	6
0.7-0.8	22
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC27395
High Similarity	1.0	NPC611888
Intermediate Similarity	0.8491	NPC269877
Intermediate Similarity	0.8491	NPC491268
Intermediate Similarity	0.8491	NPC611772
Intermediate Similarity	0.8214	NPC490688
Intermediate Similarity	0.8182	NPC315261
Intermediate Similarity	0.8182	NPC270931
Intermediate Similarity	0.8182	NPC490061
Intermediate Similarity	0.8182	NPC562336
Intermediate Similarity	0.7414	NPC63893
Intermediate Similarity	0.7414	NPC324772
Intermediate Similarity	0.7414	NPC611865
Intermediate Similarity	0.7368	NPC321555
Intermediate Similarity	0.7333	NPC328248
Intermediate Similarity	0.7213	NPC322146
Intermediate Similarity	0.7193	NPC153043
Intermediate Similarity	0.7193	NPC49422
Intermediate Similarity	0.7193	NPC58258
Intermediate Similarity	0.7193	NPC220569
Intermediate Similarity	0.7193	NPC67059
Intermediate Similarity	0.7193	NPC220672
Intermediate Similarity	0.7193	NPC104448
Intermediate Similarity	0.7193	NPC120474
Intermediate Similarity	0.7193	NPC9161
Intermediate Similarity	0.7193	NPC178317
Intermediate Similarity	0.7193	NPC5386
Intermediate Similarity	0.7193	NPC287442
Intermediate Similarity	0.7193	NPC146946
Intermediate Similarity	0.7193	NPC611829
Intermediate Similarity	0.7119	NPC325017
Intermediate Similarity	0.7069	NPC329090
Remote Similarity	0.6667	NPC328104
Remote Similarity	0.6667	NPC319090
Remote Similarity	0.6667	NPC324156
Remote Similarity	0.629	NPC321730
Remote Similarity	0.619	NPC320548
Remote Similarity	0.619	NPC321554
Remote Similarity	0.5938	NPC320525
Remote Similarity	0.5909	NPC23466
Remote Similarity	0.5846	NPC317461
Remote Similarity	0.5397	NPC141818
Remote Similarity	0.5362	NPC324848
Remote Similarity	0.5224	NPC316856
Remote Similarity	0.5224	NPC607632
Remote Similarity	0.5079	NPC611620

Drug Structure

NPD6924 OpenBabel08211710072D 34 35 0 0 1 0 0 0 0 0999 V2000 10.2671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -3.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -3.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5351 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2671 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -2.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5351 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0599 -1.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1473 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7312 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5972 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 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 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 19 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 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 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 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 2 1 1 0 0 0 20 24 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 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 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.33
ALogP	1.3278
MLogP	4.21
XLogP	7.931
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	40.46
RO5 Violation	1