NPASS drugs

Drug Information

Drug ID:	NPD6922
Drug Name:	vitamin D3
Molecular Formula:	C27H44O
Canonical SMILES:	CC(CCC[C@H]([C@H]1CCC2[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-QWSSABAFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6922

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	85
0.1-0.2	699
0.2-0.3	4009
0.3-0.4	11866
0.4-0.5	6366
0.5-0.6	4968
0.6-0.7	2286
0.7-0.8	498
0.8-0.85	83
0.85-0.9	21
0.9-0.95	5
0.95-1	4

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	1.0	NPC167272
High Similarity	1.0	NPC269877
High Similarity	0.9846	NPC49422
High Similarity	0.9846	NPC9161
High Similarity	0.9412	NPC27395
High Similarity	0.9412	NPC329090
High Similarity	0.9275	NPC319090
High Similarity	0.9275	NPC328104
High Similarity	0.9143	NPC315261
High Similarity	0.8889	NPC307965

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Drug Structure

NPD6922 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 3 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 0 0 0 0 27 5 1 1 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001273
DrugBank
ChEMBL
IUPHAR/BPS	2747
PharmaGKB
KEGG Drug
PubChem CID	10883523
ChEBI
CAS Number

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