NPASS drugs

Drug Information

Drug ID:	NPD6015
Drug Name:	Triamcinolone Acetonide
Molecular Formula:	C24H31FO6
Canonical SMILES:	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/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1"
Standard InCHIKey:	YNDXUCZADRHECN-JNQJZLCISA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6015

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	65650
0.1-0.2	141731
0.2-0.3	4321
0.3-0.4	32
0.4-0.5	0
0.5-0.6	5
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7534	NPC313528
Remote Similarity	0.5526	NPC331613
Remote Similarity	0.5526	NPC599856
Remote Similarity	0.5309	NPC481929
Remote Similarity	0.5309	NPC608433
Remote Similarity	0.5091	NPC68903

Drug Structure

NPD6015 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.9216 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -4.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -3.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -2.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 -3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -2.7576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9962 -2.2945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6010 -1.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7958 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9207 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.7572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9959 -1.3684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6013 -2.2941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1933 -0.9053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2453 -1.3443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -4.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -0.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 0.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 1.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 14 27 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 1 0 0 0 16 22 1 6 0 0 0 17 23 1 6 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 24 1 1 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 1 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 18 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.21
ALogP	-0.6599
MLogP	3.33
XLogP	1.224
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0