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 4
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3094

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	94771
0.1-0.2	113136
0.2-0.3	3693
0.3-0.4	90
0.4-0.5	10
0.5-0.6	25
0.6-0.7	14
0.7-0.8	1
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
Intermediate Similarity	0.7407	NPC319905
Remote Similarity	0.6964	NPC77569
Remote Similarity	0.6964	NPC214224
Remote Similarity	0.6964	NPC142198
Remote Similarity	0.6964	NPC324264
Remote Similarity	0.6964	NPC603451
Remote Similarity	0.6964	NPC609551
Remote Similarity	0.6667	NPC48342
Remote Similarity	0.6667	NPC294638
Remote Similarity	0.6667	NPC328831
Remote Similarity	0.6667	NPC164649
Remote Similarity	0.6667	NPC290287
Remote Similarity	0.6667	NPC601860
Remote Similarity	0.6667	NPC609599
Remote Similarity	0.6441	NPC325928
Remote Similarity	0.5862	NPC322753
Remote Similarity	0.5806	NPC30491
Remote Similarity	0.5806	NPC262936
Remote Similarity	0.5806	NPC529167
Remote Similarity	0.5574	NPC190501
Remote Similarity	0.5574	NPC318552
Remote Similarity	0.5574	NPC144109
Remote Similarity	0.5574	NPC114161
Remote Similarity	0.5574	NPC542506
Remote Similarity	0.5574	NPC611728
Remote Similarity	0.5556	NPC99734
Remote Similarity	0.5556	NPC611911
Remote Similarity	0.5484	NPC271867
Remote Similarity	0.5484	NPC137249
Remote Similarity	0.5484	NPC129330
Remote Similarity	0.541	NPC328504
Remote Similarity	0.5397	NPC72232
Remote Similarity	0.5312	NPC319149
Remote Similarity	0.5231	NPC68723
Remote Similarity	0.5231	NPC265677
Remote Similarity	0.5172	NPC85543
Remote Similarity	0.5161	NPC475166
Remote Similarity	0.5161	NPC566485
Remote Similarity	0.5143	NPC122548
Remote Similarity	0.5072	NPC493312

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	0
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