NPASS drugs

Drug Information

Drug ID:	NPD5536
Drug Name:	"ASCJ-9 (topical), AndroScience"
Molecular Formula:	C23H24O6
Canonical SMILES:	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC)ccc1OC
Standard InCHI:	"InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+"
Standard InCHIKey:	HMJSBVCDPKODEX-NXZHAISVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5536

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	112910
0.1-0.2	87170
0.2-0.3	10088
0.3-0.4	1275
0.4-0.5	228
0.5-0.6	37
0.6-0.7	18
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	NPC185738
High Similarity	1.0	NPC508716
High Similarity	1.0	NPC606356
Intermediate Similarity	0.7714	NPC37916
Intermediate Similarity	0.7714	NPC277118
Intermediate Similarity	0.7714	NPC177377
Remote Similarity	0.697	NPC301043
Remote Similarity	0.697	NPC310905
Remote Similarity	0.697	NPC105209
Remote Similarity	0.6571	NPC26551
Remote Similarity	0.6571	NPC179309
Remote Similarity	0.6216	NPC81028
Remote Similarity	0.6216	NPC227894
Remote Similarity	0.6216	NPC255130
Remote Similarity	0.6216	NPC496783
Remote Similarity	0.6216	NPC539840
Remote Similarity	0.6154	NPC548780
Remote Similarity	0.6136	NPC573236
Remote Similarity	0.6061	NPC517005
Remote Similarity	0.6047	NPC280001
Remote Similarity	0.6047	NPC569555
Remote Similarity	0.6047	NPC611401
Remote Similarity	0.6	NPC56332
Remote Similarity	0.6	NPC578207
Remote Similarity	0.587	NPC582778
Remote Similarity	0.5854	NPC160900
Remote Similarity	0.5854	NPC18984
Remote Similarity	0.5854	NPC606028
Remote Similarity	0.5789	NPC245552
Remote Similarity	0.5789	NPC277601
Remote Similarity	0.5789	NPC224853
Remote Similarity	0.5556	NPC175298
Remote Similarity	0.5556	NPC510684
Remote Similarity	0.5455	NPC498167
Remote Similarity	0.5429	NPC179726
Remote Similarity	0.5429	NPC528800
Remote Similarity	0.5429	NPC604686
Remote Similarity	0.5405	NPC503542
Remote Similarity	0.5366	NPC82198
Remote Similarity	0.5366	NPC287871
Remote Similarity	0.5349	NPC551135
Remote Similarity	0.5333	NPC71941
Remote Similarity	0.5333	NPC559853
Remote Similarity	0.5333	NPC579724
Remote Similarity	0.5333	NPC608110
Remote Similarity	0.5263	NPC80500
Remote Similarity	0.5217	NPC106659
Remote Similarity	0.5217	NPC283039
Remote Similarity	0.5217	NPC543838
Remote Similarity	0.5217	NPC578700
Remote Similarity	0.5128	NPC123948
Remote Similarity	0.5128	NPC96122
Remote Similarity	0.5128	NPC577180
Remote Similarity	0.5128	NPC602655
Remote Similarity	0.5122	NPC279459
Remote Similarity	0.5122	NPC294941
Remote Similarity	0.5116	NPC258171
Remote Similarity	0.5116	NPC501266
Remote Similarity	0.5106	NPC523966
Remote Similarity	0.5102	NPC47194
Remote Similarity	0.5102	NPC320712

Drug Structure

NPD5536 OpenBabel08211708292D 29 30 0 0 0 0 0 0 0 0999 V2000 11.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 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 6.9282 -1.0000 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 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 8.6603 -1.0000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007838
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.16
ALogP	0.0222
MLogP	3.33
XLogP	3.885
HDA	2
HBD	0
Rotatable Bonds	14
TPSA	71.06
RO5 Violation	0