NPASS drugs

Drug Information

Drug ID:	NPD4753
Drug Name:	Cortodoxone
Molecular Formula:	C21H30O4
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1"
Standard InCHIKey:	WHBHBVVOGNECLV-OBQKJFGGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4753

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	72348
0.1-0.2	125489
0.2-0.3	13217
0.3-0.4	454
0.4-0.5	110
0.5-0.6	90
0.6-0.7	9
0.7-0.8	9
0.8-0.85	0
0.85-0.9	2
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	NPC310010
High Similarity	1.0	NPC326627
High Similarity	1.0	NPC600483
High Similarity	0.8571	NPC144258
High Similarity	0.8571	NPC611417
Intermediate Similarity	0.7455	NPC154482
Intermediate Similarity	0.7455	NPC233118
Intermediate Similarity	0.7455	NPC611991
Intermediate Similarity	0.7358	NPC106675
Intermediate Similarity	0.7321	NPC18509
Intermediate Similarity	0.7321	NPC131756
Intermediate Similarity	0.7321	NPC319582
Intermediate Similarity	0.7321	NPC599892
Intermediate Similarity	0.7321	NPC607205
Remote Similarity	0.6667	NPC62180
Remote Similarity	0.6491	NPC299877
Remote Similarity	0.6349	NPC583372
Remote Similarity	0.6333	NPC327665
Remote Similarity	0.623	NPC325611
Remote Similarity	0.619	NPC555709
Remote Similarity	0.614	NPC122242
Remote Similarity	0.614	NPC237712
Remote Similarity	0.614	NPC605366
Remote Similarity	0.5965	NPC522433
Remote Similarity	0.5932	NPC573598
Remote Similarity	0.5862	NPC507316
Remote Similarity	0.5833	NPC499755
Remote Similarity	0.5789	NPC214043
Remote Similarity	0.5789	NPC227064
Remote Similarity	0.5789	NPC85774
Remote Similarity	0.5789	NPC329043
Remote Similarity	0.5789	NPC58841
Remote Similarity	0.5789	NPC318475
Remote Similarity	0.5789	NPC161423
Remote Similarity	0.5789	NPC612051
Remote Similarity	0.5738	NPC316848
Remote Similarity	0.5738	NPC204237
Remote Similarity	0.5714	NPC67806
Remote Similarity	0.5714	NPC491765
Remote Similarity	0.569	NPC327115
Remote Similarity	0.569	NPC504456
Remote Similarity	0.569	NPC602593
Remote Similarity	0.5667	NPC573154
Remote Similarity	0.5636	NPC139397
Remote Similarity	0.5636	NPC13033
Remote Similarity	0.5636	NPC329007
Remote Similarity	0.5636	NPC509711
Remote Similarity	0.5636	NPC551622
Remote Similarity	0.5636	NPC605268
Remote Similarity	0.5614	NPC12588
Remote Similarity	0.5614	NPC518609
Remote Similarity	0.5614	NPC560698
Remote Similarity	0.5536	NPC218423
Remote Similarity	0.5536	NPC599817
Remote Similarity	0.5536	NPC133072
Remote Similarity	0.5536	NPC321874
Remote Similarity	0.5536	NPC509815
Remote Similarity	0.5536	NPC527452
Remote Similarity	0.5536	NPC532471
Remote Similarity	0.5536	NPC601662
Remote Similarity	0.5439	NPC2634
Remote Similarity	0.5439	NPC265782
Remote Similarity	0.5439	NPC319002
Remote Similarity	0.5439	NPC251929
Remote Similarity	0.5439	NPC602275
Remote Similarity	0.5439	NPC602360
Remote Similarity	0.5424	NPC162534
Remote Similarity	0.5424	NPC321246
Remote Similarity	0.5424	NPC115023
Remote Similarity	0.5424	NPC57059
Remote Similarity	0.5424	NPC526332
Remote Similarity	0.541	NPC560253
Remote Similarity	0.541	NPC588453
Remote Similarity	0.5333	NPC149203
Remote Similarity	0.5333	NPC244335
Remote Similarity	0.5333	NPC190052
Remote Similarity	0.5333	NPC172864
Remote Similarity	0.5333	NPC304212
Remote Similarity	0.5333	NPC496900
Remote Similarity	0.5333	NPC500603
Remote Similarity	0.5333	NPC504908
Remote Similarity	0.5323	NPC551432
Remote Similarity	0.5254	NPC282593
Remote Similarity	0.5254	NPC57089
Remote Similarity	0.5254	NPC505908
Remote Similarity	0.5254	NPC546200
Remote Similarity	0.5254	NPC590976
Remote Similarity	0.5246	NPC566459
Remote Similarity	0.5238	NPC204792
Remote Similarity	0.5238	NPC516706
Remote Similarity	0.5231	NPC211310
Remote Similarity	0.5217	NPC478926
Remote Similarity	0.5167	NPC189406
Remote Similarity	0.5167	NPC35734
Remote Similarity	0.5167	NPC159577
Remote Similarity	0.5167	NPC62928
Remote Similarity	0.5167	NPC602429
Remote Similarity	0.5167	NPC572740
Remote Similarity	0.5156	NPC334061
Remote Similarity	0.5156	NPC572999
Remote Similarity	0.5156	NPC611819
Remote Similarity	0.5152	NPC477943
Remote Similarity	0.5152	NPC491678
Remote Similarity	0.5143	NPC323031
Remote Similarity	0.5139	NPC40836
Remote Similarity	0.5139	NPC137442
Remote Similarity	0.5082	NPC134185
Remote Similarity	0.5082	NPC571406
Remote Similarity	0.5077	NPC506459
Remote Similarity	0.5072	NPC538960
Remote Similarity	0.5072	NPC553993
Remote Similarity	0.5072	NPC596398
Remote Similarity	0.507	NPC54342

Drug Structure

NPD4753 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 3.3714 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -1.9447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8429 -0.4863 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 1.1254 2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 15 4 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 24 2 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 18 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	346.21
ALogP	-0.3553
MLogP	3.33
XLogP	2.427
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	74.6
RO5 Violation	0