NPASS drugs

Drug Information

Drug ID:	NPD3094
Drug Name:	estetrol (oral, contraception/hormone deficiency/osteoporosis/cardiovascular disease/autoimmune disease/breast cancer/prostate cancer), Pantarhei
Molecular Formula:	C18H24O4
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C
Standard InCHI:	InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
Standard InCHIKey:	AJIPIJNNOJSSQC-NYLIRDPKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3094

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	233
0.1-0.2	986
0.2-0.3	1933
0.3-0.4	4300
0.4-0.5	7834
0.5-0.6	7854
0.6-0.7	6319
0.7-0.8	1360
0.8-0.85	43
0.85-0.9	21
0.9-0.95	5
0.95-1	2

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	0.9661	NPC77569
High Similarity	0.9661	NPC142198
High Similarity	0.9322	NPC48342
High Similarity	0.9322	NPC164649
High Similarity	0.925	NPC328504
High Similarity	0.9174	NPC475166
High Similarity	0.9098	NPC321402
High Similarity	0.8852	NPC68339
High Similarity	0.8729	NPC322753
High Similarity	0.8689	NPC469609

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Drug Structure

NPD3094 OpenBabel08211702562D 26 29 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -2.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -2.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -0.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8445 -1.4610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6866 -0.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6869 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8442 0.4870 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 5.0635 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -1.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -2.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 0.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 1.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 6 0 0 0 12 13 1 0 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 6 0 0 0 15 16 1 0 0 0 0 15 20 1 1 0 0 0 16 17 1 0 0 0 0 16 21 1 1 0 0 0 17 18 1 6 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	304.17
ALogP	-1.4589
MLogP	3
XLogP	3.233
HDA	3
HBD	4
Rotatable Bonds	5
TPSA	80.92
RO5 Violation	0