NPASS drugs

Drug Information

Drug ID:	NPD4692
Drug Name:	Tibolone
Molecular Formula:	C21H28O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=C1CCC(=O)C2
Standard InCHI:	InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
Standard InCHIKey:	WZDGZWOAQTVYBX-XOINTXKNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4692

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	118
0.1-0.2	1115
0.2-0.3	6010
0.3-0.4	11436
0.4-0.5	4674
0.5-0.6	4647
0.6-0.7	2320
0.7-0.8	536
0.8-0.85	31
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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	1.0	NPC150506
High Similarity	0.8765	NPC472492
High Similarity	0.8642	NPC193347
Intermediate Similarity	0.8471	NPC320665
Intermediate Similarity	0.8452	NPC472494
Intermediate Similarity	0.8452	NPC472491
Intermediate Similarity	0.8434	NPC472480
Intermediate Similarity	0.8434	NPC144258
Intermediate Similarity	0.8353	NPC472493
Intermediate Similarity	0.8293	NPC201912

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Drug Structure

NPD4692 OpenBabel08211705262D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7208 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -3.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.9097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3620 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -1.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8407 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6811 -1.9394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8404 -0.4849 0.0000 C 0 0 2 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 5.9097 -3.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 0.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 2 1 1 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 17 7 1 6 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001488
DrugBank	DB09070
ChEMBL	CHEMBL2103774
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01639
PubChem CID	444008
ChEBI	32223
CAS Number	5630-53-5

Drug Properties

Molecular Weight	312.21
ALogP	1.4176
MLogP	3.55
XLogP	2.988
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0