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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6929

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	92
0.1-0.2	729
0.2-0.3	3013
0.3-0.4	8594
0.4-0.5	8932
0.5-0.6	5509
0.6-0.7	3240
0.7-0.8	663
0.8-0.85	99
0.85-0.9	14
0.9-0.95	3
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9865	NPC324772
High Similarity	0.9733	NPC320525
High Similarity	0.9481	NPC320548
High Similarity	0.9054	NPC329090
High Similarity	0.9054	NPC27395
High Similarity	0.8933	NPC319090
High Similarity	0.8933	NPC328104
High Similarity	0.8816	NPC315261
High Similarity	0.8767	NPC167272
High Similarity	0.8767	NPC269877

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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