NPASS drugs

Drug Information

Drug ID:	NPD5217
Drug Name:
Molecular Formula:	C22H29ClO5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:	"InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17-,19-,20-,21-,22-/m0/s1"
Standard InCHIKey:	NBMKJKDGKREAPL-REKGUKDCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5217

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	78269
0.1-0.2	128767
0.2-0.3	4615
0.3-0.4	81
0.4-0.5	4
0.5-0.6	2
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	2

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
High Similarity	1.0	NPC331613
High Similarity	1.0	NPC599856
Remote Similarity	0.5467	NPC481929
Remote Similarity	0.5467	NPC608433

Drug Structure

NPD5217 OpenBabel08211706322D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.7175 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -3.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3766 -2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -1.9478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -1.4609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5320 -0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 -1.4604 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 3.3996 -0.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -0.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 6 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 6 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 23 1 1 0 0 0 22 18 1 6 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000416
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11957468
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.17
ALogP	-0.6794
MLogP	3.22
XLogP	1.275
HDA	5
HBD	3
Rotatable Bonds	9
TPSA	94.83
RO5 Violation	0