NPASS drugs

Drug Information

Drug ID:	NPD3645
Drug Name:	Org-20781
Molecular Formula:	C19H27NO3
Canonical SMILES:	CN[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
Standard InCHI:	"InChI=1S/C19H27NO3/c1-19-6-5-11-12(14(19)9-17(23)18(19)20-2)4-3-10-7-15(21)16(22)8-13(10)11/h7-8,11-12,14,17-18,20-23H,3-6,9H2,1-2H3/t11-,12+,14-,17+,18-,19-/m0/s1"
Standard InCHIKey:	YVBSZXJRJYYVQR-AFKMTKAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3645

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	103723
0.1-0.2	106754
0.2-0.3	1189
0.3-0.4	36
0.4-0.5	36
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	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	0.5833	NPC321402
Remote Similarity	0.5323	NPC15127

Drug Structure

NPD3645 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8452 -1.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5348 -1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2234 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4875 0.0000 C 0 0 1 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 -0.8451 1.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 1.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -2.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -0.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 5 1 6 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 1 0 0 0 12 14 1 0 0 0 0 14 19 1 6 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 1 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.2
ALogP	-1.0107
MLogP	3.11
XLogP	3.623
HDA	2
HBD	4
Rotatable Bonds	6
TPSA	72.72
RO5 Violation	0