NPASS drugs

Drug Information

Drug ID:	NPD7492
Drug Name:	Triamcinolone Hexacetonide
Molecular Formula:	C30H41FO7
Canonical SMILES:	O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C
Standard InCHI:	InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1
Standard InCHIKey:	TZIZWYVVGLXXFV-FLRHRWPCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7492

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	184
0.1-0.2	957
0.2-0.3	3145
0.3-0.4	5609
0.4-0.5	9430
0.5-0.6	4792
0.6-0.7	4271
0.7-0.8	2348
0.8-0.85	145
0.85-0.9	8
0.9-0.95	0
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	0.9652	NPC313528
High Similarity	0.8772	NPC2766
High Similarity	0.8696	NPC235077
High Similarity	0.8689	NPC473255
High Similarity	0.8632	NPC178981
High Similarity	0.8596	NPC44063
High Similarity	0.8559	NPC471398
High Similarity	0.8548	NPC473265
High Similarity	0.85	NPC297179
Intermediate Similarity	0.848	NPC473888

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Drug Structure

NPD7492 OpenBabel08211712022D 39 43 0 0 1 0 0 0 0 0999 V2000 0.0751 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -4.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -2.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 -4.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -0.9114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3647 0.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1892 -1.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9052 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 1.5848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3071 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3702 0.1067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1837 -1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1623 1.0848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5959 -2.5295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -5.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 1.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 18 32 2 0 0 0 0 19 20 1 0 0 0 0 19 29 1 1 0 0 0 20 28 1 6 0 0 0 21 29 1 6 0 0 0 21 33 1 0 0 0 0 22 34 2 0 0 0 0 23 30 1 1 0 0 0 23 37 1 0 0 0 0 24 35 2 0 0 0 0 24 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 29 31 1 1 0 0 0 30 22 1 6 0 0 0 30 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	532.28
ALogP	1.3003
MLogP	3.88
XLogP	3.9
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	99.13
RO5 Violation	0