NPASS drugs

Drug Information

Drug ID:	NPD6683
Drug Name:	Inecalcitol
Molecular Formula:	C26H40O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/2CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)C1
Standard InCHI:	InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
Standard InCHIKey:	HHGRMHMXKPQNGF-WNSNRMDMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6683

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	96
0.1-0.2	763
0.2-0.3	3673
0.3-0.4	11344
0.4-0.5	7050
0.5-0.6	5552
0.6-0.7	2056
0.7-0.8	339
0.8-0.85	5
0.85-0.9	11
0.9-0.95	1
0.95-1	0

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	0.9091	NPC324772
High Similarity	0.8974	NPC320525
High Similarity	0.88	NPC329090
High Similarity	0.88	NPC27395
High Similarity	0.8767	NPC269877
High Similarity	0.8767	NPC167272
High Similarity	0.875	NPC320548
High Similarity	0.8684	NPC319090
High Similarity	0.8684	NPC328104
High Similarity	0.8649	NPC49422

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Drug Structure

NPD6683 OpenBabel08211710072D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -5.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -5.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.9543 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 -0.5909 -2.0032 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -1.2601 -1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5180 -4.8564 0.0000 C 0 0 0 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 3.4641 -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 -2.4961 -5.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -6.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 7 1 0 0 0 0 5 13 3 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 3 0 0 0 10 20 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 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 6 0 0 0 22 28 1 1 0 0 0 23 26 1 1 0 0 0 24 26 1 6 0 0 0 25 29 1 0 0 0 0 26 4 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015725
DrugBank	DB04796
ChEMBL	CHEMBL2105107
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6915835
ChEBI
CAS Number	163217-09-2

Drug Properties

Molecular Weight	400.30
ALogP	0.9936
MLogP	3.99
XLogP	5.538
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	60.69
RO5 Violation	1