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 level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	262
0.1-0.2	1202
0.2-0.3	1824
0.3-0.4	4348
0.4-0.5	8129
0.5-0.6	4370
0.6-0.7	9455
0.7-0.8	1265
0.8-0.85	33
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8538	NPC75432
High Similarity	0.85	NPC470273
Intermediate Similarity	0.8433	NPC249425
Intermediate Similarity	0.8413	NPC33900
Intermediate Similarity	0.8409	NPC128321
Intermediate Similarity	0.8385	NPC476332
Intermediate Similarity	0.8385	NPC473464
Intermediate Similarity	0.8345	NPC265335
Intermediate Similarity	0.8296	NPC475102
Intermediate Similarity	0.8295	NPC190501

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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