NPASS drugs

Drug Information

Drug ID:	NPD3573
Drug Name:	Testolactone
Molecular Formula:	C19H24O3
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C
Standard InCHI:	"InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1"
Standard InCHIKey:	BPEWUONYVDABNZ-DZBHQSCQSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3573

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	91898
0.1-0.2	114662
0.2-0.3	4924
0.3-0.4	121
0.4-0.5	110
0.5-0.6	19
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC30421
High Similarity	1.0	NPC611221
Remote Similarity	0.5556	NPC92327
Remote Similarity	0.5556	NPC517186
Remote Similarity	0.5517	NPC505796
Remote Similarity	0.5345	NPC507404
Remote Similarity	0.5263	NPC72209
Remote Similarity	0.5263	NPC161007
Remote Similarity	0.5179	NPC54123
Remote Similarity	0.5179	NPC518947
Remote Similarity	0.5179	NPC605505
Remote Similarity	0.5172	NPC6434
Remote Similarity	0.5172	NPC586201
Remote Similarity	0.5167	NPC253034
Remote Similarity	0.5167	NPC105197
Remote Similarity	0.5167	NPC505127
Remote Similarity	0.5167	NPC554747
Remote Similarity	0.5085	NPC121810
Remote Similarity	0.5085	NPC6378
Remote Similarity	0.5085	NPC503752
Remote Similarity	0.5082	NPC526948

Drug Structure

NPD3573 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 3.7229 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 6 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000624
DrugBank	DB00894
ChEMBL	CHEMBL1571
IUPHAR/BPS	7303
PharmaGKB	PA164743056
KEGG Drug	D00153
PubChem CID	13769
ChEBI	9460
CAS Number	968-93-4

Drug Properties

Molecular Weight	300.17
ALogP	1.0716
MLogP	3.22
XLogP	3.683
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0