NPASS drugs

Drug Information

Drug ID:	NPD6319
Drug Name:	Triamcinolone Diacetate
Molecular Formula:	C25H31FO8
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O
Standard InCHI:	"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1"
Standard InCHIKey:	XGMPVBXKDAHORN-RBWIMXSLSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6319

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	63532
0.1-0.2	133048
0.2-0.3	15064
0.3-0.4	88
0.4-0.5	3
0.5-0.6	5
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5733	NPC331613
Remote Similarity	0.5733	NPC599856
Remote Similarity	0.5696	NPC481929
Remote Similarity	0.5696	NPC608433
Remote Similarity	0.5375	NPC2766

Drug Structure

NPD6319 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 2.2571 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -1.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8072 -1.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4205 -0.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -0.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2277 -1.8616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8069 -0.4655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4207 -1.3961 0.0000 C 0 0 2 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 4.0709 -0.4428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 0.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 27 2 0 0 0 0 13 33 1 0 0 0 0 14 28 2 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 16 29 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 23 1 6 0 0 0 19 24 1 6 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 1 0 0 0 21 34 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 25 20 1 6 0 0 0 25 32 1 0 0 0 0 30 35 1 0 0 0 0 32 36 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	478.2
ALogP	-0.6367
MLogP	3.22
XLogP	0.862
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	127.2
RO5 Violation	0