NPASS drugs

Drug Information

Drug ID:	NPD4788
Drug Name:	Oxymetholone
Molecular Formula:	C21H32O3
Canonical SMILES:	O/C=C1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Standard InCHI:	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
Standard InCHIKey:	ICMWWNHDUZJFDW-DHODBPELSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4788

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	106
0.1-0.2	904
0.2-0.3	4214
0.3-0.4	11466
0.4-0.5	5042
0.5-0.6	4598
0.6-0.7	3032
0.7-0.8	1381
0.8-0.85	120
0.85-0.9	25
0.9-0.95	2
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	0.9221	NPC106078
High Similarity	0.9012	NPC175410
High Similarity	0.8987	NPC201459
High Similarity	0.8889	NPC145143
High Similarity	0.8795	NPC76518
High Similarity	0.878	NPC245866
High Similarity	0.8765	NPC103754
High Similarity	0.8765	NPC474484
High Similarity	0.8675	NPC82902
High Similarity	0.8659	NPC46881

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Drug Structure

NPD4788 OpenBabel08211705272D 26 29 0 0 1 0 0 0 0 0999 V2000 3.3643 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -3.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.9117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6826 -1.9411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5234 -1.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8414 -1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0457 -2.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.9406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8411 -0.4853 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 5.8858 -0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -3.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 18 23 2 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 3 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001124
DrugBank	DB06412
ChEMBL	CHEMBL1200585
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00490
PubChem CID
ChEBI	7864
CAS Number	434-07-1

Drug Properties

Molecular Weight	332.24
ALogP	0.7604
MLogP	3.44
XLogP	5.119
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	57.53
RO5 Violation	1