NPASS drugs

Drug Information

Drug ID:	NPD8032
Drug Name:	Oleoyl estrone
Molecular Formula:	C36H54O3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Standard InCHI:	"InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1"
Standard InCHIKey:	IMIPDPVHGGHVNH-YWVHRCQQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8032

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	70469
0.1-0.2	136702
0.2-0.3	4468
0.3-0.4	77
0.4-0.5	9
0.5-0.6	12
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC493067
Intermediate Similarity	0.7313	NPC220771
Remote Similarity	0.6765	NPC498325
Remote Similarity	0.5455	NPC320074
Remote Similarity	0.5385	NPC21216
Remote Similarity	0.5385	NPC611951
Remote Similarity	0.5169	NPC326278
Remote Similarity	0.5132	NPC252343
Remote Similarity	0.5132	NPC602434
Remote Similarity	0.5068	NPC15127
Remote Similarity	0.5067	NPC190501
Remote Similarity	0.5067	NPC318552
Remote Similarity	0.5067	NPC144109
Remote Similarity	0.5067	NPC114161
Remote Similarity	0.5067	NPC611728

Drug Structure

NPD8032 OpenBabel08211712032D 39 42 0 0 1 0 0 0 0 0999 V2000 6.0897 -17.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -17.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -16.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -15.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -14.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -14.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -13.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -12.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -11.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -10.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -9.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -9.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -8.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8509 -1.4721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8506 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -3.9250 0.0000 C 0 0 0 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 -0.8510 1.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -4.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 39 1 0 0 0 0 30 31 1 0 0 0 0 31 25 1 6 0 0 0 31 32 1 0 0 0 0 32 21 1 1 0 0 0 32 33 1 0 0 0 0 33 36 1 6 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB016369
DrugBank	DB04870
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918373
ChEBI
CAS Number	180003-17-2

Drug Properties

Molecular Weight	534.41
ALogP	-1.6339
MLogP	5.09
XLogP	13.051
HDA	2
HBD	0
Rotatable Bonds	19
TPSA	43.37
RO5 Violation	2