NPASS drugs

Drug Information

Drug ID:	NPD4634
Drug Name:	Triamcinolone
Molecular Formula:	C21H27FO6
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
Standard InCHIKey:	GFNANZIMVAIWHM-OBYCQNJPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4634

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	168
0.1-0.2	915
0.2-0.3	3174
0.3-0.4	6308
0.4-0.5	9276
0.5-0.6	4922
0.6-0.7	4393
0.7-0.8	1622
0.8-0.85	82
0.85-0.9	28
0.9-0.95	1
0.95-1	1

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	NPC235077
High Similarity	0.9109	NPC144956
High Similarity	0.8911	NPC18509
High Similarity	0.885	NPC313528
High Similarity	0.8846	NPC117185
High Similarity	0.8785	NPC2766
High Similarity	0.8774	NPC43285
High Similarity	0.8774	NPC58370
High Similarity	0.8713	NPC472824
High Similarity	0.8667	NPC191892

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Drug Structure

NPD4634 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 3.2015 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -1.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8007 -1.3853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7991 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4011 -0.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -1.8467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8004 -0.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4013 -1.3849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0430 -0.4365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -3.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 0.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 19 1 6 0 0 0 15 21 1 1 0 0 0 15 25 1 0 0 0 0 16 20 1 6 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 1 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 17 1 6 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000417
DrugBank	DB00620
ChEMBL	CHEMBL1451
IUPHAR/BPS	2870
PharmaGKB	PA451749
KEGG Drug	D00385
PubChem CID	31307
ChEBI	9667
CAS Number	124-94-7

Drug Properties

Molecular Weight	394.18
ALogP	-1.3949
MLogP	3
XLogP	0.669
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	115.06
RO5 Violation	0