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 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	119
0.1-0.2	746
0.2-0.3	3375
0.3-0.4	9092
0.4-0.5	7220
0.5-0.6	4181
0.6-0.7	4103
0.7-0.8	1792
0.8-0.85	195
0.85-0.9	51
0.9-0.95	13
0.95-1	3

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC326627
High Similarity	1.0	NPC310010
High Similarity	0.9651	NPC233118
High Similarity	0.9398	NPC237712
High Similarity	0.9398	NPC144258
High Similarity	0.9222	NPC18509
High Similarity	0.9176	NPC327115
High Similarity	0.9167	NPC329043
High Similarity	0.9167	NPC161423
High Similarity	0.9167	NPC58841
High Similarity	0.9167	NPC227064
High Similarity	0.9167	NPC321187
High Similarity	0.9157	NPC193347
High Similarity	0.908	NPC477943
High Similarity	0.908	NPC76879
High Similarity	0.9022	NPC144956
High Similarity	0.8977	NPC171441
High Similarity	0.8941	NPC214043
High Similarity	0.8941	NPC82902
High Similarity	0.8941	NPC85774
High Similarity	0.8901	NPC49371
High Similarity	0.8876	NPC168027
High Similarity	0.8876	NPC185936
High Similarity	0.8864	NPC474245
High Similarity	0.8864	NPC1015
High Similarity	0.8864	NPC31985
High Similarity	0.8851	NPC90652
High Similarity	0.8851	NPC317590
High Similarity	0.8837	NPC474218
High Similarity	0.8837	NPC469948
High Similarity	0.883	NPC87351
High Similarity	0.8817	NPC474720
High Similarity	0.8764	NPC129913
High Similarity	0.8764	NPC320026
High Similarity	0.875	NPC470417
High Similarity	0.8737	NPC311612
High Similarity	0.8736	NPC474732
High Similarity	0.8736	NPC474778
High Similarity	0.8736	NPC474733
High Similarity	0.8736	NPC31564
High Similarity	0.8736	NPC51014
High Similarity	0.8736	NPC145879
High Similarity	0.8736	NPC469994
High Similarity	0.8736	NPC20688
High Similarity	0.8721	NPC473246
High Similarity	0.869	NPC472478
High Similarity	0.8681	NPC111015
High Similarity	0.8681	NPC196485
High Similarity	0.8681	NPC245972
High Similarity	0.8652	NPC2983
High Similarity	0.8636	NPC472482
High Similarity	0.8636	NPC475740
High Similarity	0.8636	NPC58063
High Similarity	0.8636	NPC472481
High Similarity	0.8636	NPC472484
High Similarity	0.8636	NPC93778
High Similarity	0.8587	NPC472824
High Similarity	0.8587	NPC472932
High Similarity	0.8571	NPC474807
High Similarity	0.8557	NPC257353
High Similarity	0.8542	NPC111323
High Similarity	0.8539	NPC328539
High Similarity	0.8539	NPC328313
High Similarity	0.8523	NPC94666
High Similarity	0.8511	NPC147954
High Similarity	0.8506	NPC59453
High Similarity	0.8506	NPC221758
Intermediate Similarity	0.8495	NPC192428
Intermediate Similarity	0.8488	NPC151519
Intermediate Similarity	0.8488	NPC103486
Intermediate Similarity	0.8478	NPC8993
Intermediate Similarity	0.8471	NPC2482
Intermediate Similarity	0.8469	NPC185
Intermediate Similarity	0.8469	NPC44063
Intermediate Similarity	0.8462	NPC475806
Intermediate Similarity	0.8462	NPC473998
Intermediate Similarity	0.8462	NPC154101
Intermediate Similarity	0.8454	NPC137657
Intermediate Similarity	0.8444	NPC476733
Intermediate Similarity	0.8444	NPC305039
Intermediate Similarity	0.8444	NPC268406
Intermediate Similarity	0.8444	NPC26959
Intermediate Similarity	0.8444	NPC309603
Intermediate Similarity	0.8444	NPC32830
Intermediate Similarity	0.8444	NPC473999
Intermediate Similarity	0.8444	NPC186688
Intermediate Similarity	0.8444	NPC215029
Intermediate Similarity	0.8427	NPC96496
Intermediate Similarity	0.8427	NPC136948
Intermediate Similarity	0.8427	NPC136548
Intermediate Similarity	0.8421	NPC154072
Intermediate Similarity	0.8409	NPC470574
Intermediate Similarity	0.8409	NPC471224
Intermediate Similarity	0.8372	NPC121984
Intermediate Similarity	0.8372	NPC6434
Intermediate Similarity	0.837	NPC475255
Intermediate Similarity	0.837	NPC472930
Intermediate Similarity	0.837	NPC250575
Intermediate Similarity	0.837	NPC472942
Intermediate Similarity	0.837	NPC12722
Intermediate Similarity	0.8353	NPC215843
Intermediate Similarity	0.8353	NPC472490
Intermediate Similarity	0.8352	NPC48010
Intermediate Similarity	0.8351	NPC191892
Intermediate Similarity	0.8351	NPC247957
Intermediate Similarity	0.8351	NPC249187
Intermediate Similarity	0.8351	NPC117185
Intermediate Similarity	0.8333	NPC471722
Intermediate Similarity	0.8333	NPC472483
Intermediate Similarity	0.8333	NPC471941
Intermediate Similarity	0.8333	NPC44181
Intermediate Similarity	0.8315	NPC475022
Intermediate Similarity	0.8315	NPC118648
Intermediate Similarity	0.8315	NPC72133
Intermediate Similarity	0.8315	NPC473168
Intermediate Similarity	0.8315	NPC222613
Intermediate Similarity	0.83	NPC2766
Intermediate Similarity	0.83	NPC214644
Intermediate Similarity	0.8295	NPC472480
Intermediate Similarity	0.8295	NPC472265
Intermediate Similarity	0.8283	NPC58370
Intermediate Similarity	0.8283	NPC43285
Intermediate Similarity	0.828	NPC174051
Intermediate Similarity	0.828	NPC473172
Intermediate Similarity	0.828	NPC67831
Intermediate Similarity	0.8276	NPC320514
Intermediate Similarity	0.8265	NPC235889
Intermediate Similarity	0.8265	NPC72255
Intermediate Similarity	0.8261	NPC272746
Intermediate Similarity	0.8261	NPC131872
Intermediate Similarity	0.8261	NPC19114
Intermediate Similarity	0.8261	NPC262870
Intermediate Similarity	0.8247	NPC22388
Intermediate Similarity	0.8247	NPC477915
Intermediate Similarity	0.8242	NPC474704
Intermediate Similarity	0.8242	NPC119416
Intermediate Similarity	0.8242	NPC54689
Intermediate Similarity	0.8242	NPC86319
Intermediate Similarity	0.8242	NPC472475
Intermediate Similarity	0.8242	NPC472477
Intermediate Similarity	0.8242	NPC275740
Intermediate Similarity	0.8242	NPC475921
Intermediate Similarity	0.8242	NPC262043
Intermediate Similarity	0.8235	NPC82635
Intermediate Similarity	0.8229	NPC15390
Intermediate Similarity	0.8229	NPC83709
Intermediate Similarity	0.8222	NPC99909
Intermediate Similarity	0.8218	NPC235077
Intermediate Similarity	0.8211	NPC107243
Intermediate Similarity	0.8211	NPC57416
Intermediate Similarity	0.8211	NPC473161
Intermediate Similarity	0.8202	NPC6185
Intermediate Similarity	0.8202	NPC36350
Intermediate Similarity	0.8202	NPC474083
Intermediate Similarity	0.8202	NPC241512
Intermediate Similarity	0.8202	NPC29447
Intermediate Similarity	0.8202	NPC323765
Intermediate Similarity	0.8191	NPC280725
Intermediate Similarity	0.8191	NPC472485
Intermediate Similarity	0.8191	NPC271195
Intermediate Similarity	0.8191	NPC469599
Intermediate Similarity	0.8191	NPC473170
Intermediate Similarity	0.8182	NPC477852
Intermediate Similarity	0.8182	NPC181265
Intermediate Similarity	0.8182	NPC196528
Intermediate Similarity	0.8182	NPC60681
Intermediate Similarity	0.8172	NPC66429
Intermediate Similarity	0.8172	NPC470376
Intermediate Similarity	0.8172	NPC470375
Intermediate Similarity	0.8172	NPC243866
Intermediate Similarity	0.8172	NPC474736
Intermediate Similarity	0.8172	NPC152897
Intermediate Similarity	0.8161	NPC116797
Intermediate Similarity	0.8161	NPC55869
Intermediate Similarity	0.8161	NPC147066
Intermediate Similarity	0.8161	NPC477372
Intermediate Similarity	0.8152	NPC191684
Intermediate Similarity	0.8152	NPC69622
Intermediate Similarity	0.8152	NPC126993
Intermediate Similarity	0.8152	NPC85173
Intermediate Similarity	0.8137	NPC43775
Intermediate Similarity	0.8132	NPC193360
Intermediate Similarity	0.8132	NPC310752
Intermediate Similarity	0.8132	NPC292491
Intermediate Similarity	0.8132	NPC131470
Intermediate Similarity	0.8132	NPC143767
Intermediate Similarity	0.8125	NPC191565
Intermediate Similarity	0.8125	NPC235464
Intermediate Similarity	0.8125	NPC197386
Intermediate Similarity	0.8125	NPC166745
Intermediate Similarity	0.8119	NPC470257
Intermediate Similarity	0.8119	NPC304495
Intermediate Similarity	0.8118	NPC106078
Intermediate Similarity	0.8111	NPC472491
Intermediate Similarity	0.8111	NPC155011
Intermediate Similarity	0.8111	NPC195640
Intermediate Similarity	0.8111	NPC89077
Intermediate Similarity	0.8111	NPC472494
Intermediate Similarity	0.8105	NPC328162
Intermediate Similarity	0.8105	NPC305483

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
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