NPASS drugs

Drug Information

Drug ID:	NPD3574
Drug Name:
Molecular Formula:	C19H24O4
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C1(O)CCC2=O)C)C
Standard InCHI:	InChI=1S/C19H24O4/c1-17-6-3-11(20)9-14(17)15(21)10-13-12(17)4-7-18(2)16(22)5-8-19(13,18)23/h9,12-13,23H,3-8,10H2,1-2H3/t12-,13+,17+,18+,19?/m0/s1
Standard InCHIKey:	UKVVNEHFNYKGMX-WHMNXGKUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3574

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	125
0.1-0.2	858
0.2-0.3	3651
0.3-0.4	8784
0.4-0.5	7809
0.5-0.6	4641
0.6-0.7	3391
0.7-0.8	1529
0.8-0.85	92
0.85-0.9	10
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.881	NPC472480
High Similarity	0.8795	NPC193347
High Similarity	0.878	NPC469637
High Similarity	0.8652	NPC474807
High Similarity	0.8605	NPC472479
High Similarity	0.8588	NPC144258
High Similarity	0.8554	NPC476809
High Similarity	0.8506	NPC472482
High Similarity	0.8506	NPC472484
High Similarity	0.8506	NPC472481
Intermediate Similarity	0.8471	NPC472492
Intermediate Similarity	0.8462	NPC472485
Intermediate Similarity	0.8452	NPC473217
Intermediate Similarity	0.8409	NPC472483
Intermediate Similarity	0.8409	NPC471793
Intermediate Similarity	0.8409	NPC48107
Intermediate Similarity	0.8409	NPC471791
Intermediate Similarity	0.8391	NPC472488
Intermediate Similarity	0.8372	NPC329043
Intermediate Similarity	0.8372	NPC58841
Intermediate Similarity	0.8372	NPC161423
Intermediate Similarity	0.8372	NPC227064
Intermediate Similarity	0.8372	NPC321187
Intermediate Similarity	0.8353	NPC469325
Intermediate Similarity	0.8315	NPC477943
Intermediate Similarity	0.8315	NPC119416
Intermediate Similarity	0.8315	NPC310010
Intermediate Similarity	0.8315	NPC326627
Intermediate Similarity	0.8315	NPC262043
Intermediate Similarity	0.8315	NPC472477
Intermediate Similarity	0.8315	NPC472475
Intermediate Similarity	0.8313	NPC207772
Intermediate Similarity	0.8295	NPC136948
Intermediate Similarity	0.8293	NPC186554
Intermediate Similarity	0.8293	NPC76966
Intermediate Similarity	0.828	NPC477267
Intermediate Similarity	0.828	NPC477268
Intermediate Similarity	0.828	NPC472689
Intermediate Similarity	0.828	NPC472690
Intermediate Similarity	0.8276	NPC29447
Intermediate Similarity	0.8276	NPC470574
Intermediate Similarity	0.8256	NPC477373
Intermediate Similarity	0.8242	NPC233118
Intermediate Similarity	0.8235	NPC278459
Intermediate Similarity	0.8235	NPC116797
Intermediate Similarity	0.8235	NPC226068
Intermediate Similarity	0.8222	NPC472476
Intermediate Similarity	0.8214	NPC215843
Intermediate Similarity	0.8202	NPC328539
Intermediate Similarity	0.8202	NPC471724
Intermediate Similarity	0.8202	NPC474677
Intermediate Similarity	0.8182	NPC472494
Intermediate Similarity	0.8182	NPC472491
Intermediate Similarity	0.8161	NPC237712
Intermediate Similarity	0.8161	NPC251170
Intermediate Similarity	0.8161	NPC214043
Intermediate Similarity	0.8161	NPC85774
Intermediate Similarity	0.8152	NPC111015
Intermediate Similarity	0.814	NPC320514
Intermediate Similarity	0.8132	NPC168027
Intermediate Similarity	0.8132	NPC185936
Intermediate Similarity	0.8132	NPC272746
Intermediate Similarity	0.8118	NPC824
Intermediate Similarity	0.8118	NPC472478
Intermediate Similarity	0.8118	NPC138492
Intermediate Similarity	0.8118	NPC233352
Intermediate Similarity	0.8111	NPC472489
Intermediate Similarity	0.8111	NPC1015
Intermediate Similarity	0.8111	NPC31985
Intermediate Similarity	0.8105	NPC144956
Intermediate Similarity	0.8105	NPC154072
Intermediate Similarity	0.8095	NPC476808
Intermediate Similarity	0.809	NPC472493
Intermediate Similarity	0.809	NPC96496
Intermediate Similarity	0.809	NPC471792
Intermediate Similarity	0.809	NPC475740
Intermediate Similarity	0.809	NPC93778
Intermediate Similarity	0.8085	NPC18509
Intermediate Similarity	0.8068	NPC102292
Intermediate Similarity	0.8068	NPC469948
Intermediate Similarity	0.8068	NPC474218
Intermediate Similarity	0.8068	NPC197823
Intermediate Similarity	0.8065	NPC271195
Intermediate Similarity	0.8065	NPC472824
Intermediate Similarity	0.8065	NPC280725
Intermediate Similarity	0.8046	NPC105803
Intermediate Similarity	0.8043	NPC475255
Intermediate Similarity	0.8043	NPC131840
Intermediate Similarity	0.8025	NPC144627
Intermediate Similarity	0.8023	NPC44963
Intermediate Similarity	0.8023	NPC472684
Intermediate Similarity	0.8023	NPC55869
Intermediate Similarity	0.8023	NPC147066
Intermediate Similarity	0.8023	NPC477372
Intermediate Similarity	0.8022	NPC191684
Intermediate Similarity	0.8022	NPC85173
Intermediate Similarity	0.8022	NPC126993
Intermediate Similarity	0.8	NPC328313
Intermediate Similarity	0.8	NPC170394
Intermediate Similarity	0.8	NPC72397
Intermediate Similarity	0.8	NPC471722
Intermediate Similarity	0.8	NPC53911
Intermediate Similarity	0.7979	NPC192428
Intermediate Similarity	0.7978	NPC31564
Intermediate Similarity	0.7978	NPC474733
Intermediate Similarity	0.7978	NPC327115
Intermediate Similarity	0.7978	NPC72133
Intermediate Similarity	0.7978	NPC474732
Intermediate Similarity	0.7978	NPC474778
Intermediate Similarity	0.7978	NPC145879
Intermediate Similarity	0.7976	NPC266193
Intermediate Similarity	0.7976	NPC165711
Intermediate Similarity	0.7976	NPC257666
Intermediate Similarity	0.7976	NPC34110
Intermediate Similarity	0.7957	NPC196485
Intermediate Similarity	0.7957	NPC8993
Intermediate Similarity	0.7957	NPC299100
Intermediate Similarity	0.7957	NPC245972
Intermediate Similarity	0.7955	NPC82902
Intermediate Similarity	0.7955	NPC473246
Intermediate Similarity	0.7938	NPC477915
Intermediate Similarity	0.7935	NPC475806
Intermediate Similarity	0.7935	NPC204341
Intermediate Similarity	0.7935	NPC473998
Intermediate Similarity	0.7931	NPC133391
Intermediate Similarity	0.7931	NPC151519
Intermediate Similarity	0.7912	NPC474245
Intermediate Similarity	0.7912	NPC474570
Intermediate Similarity	0.7912	NPC275740
Intermediate Similarity	0.7912	NPC86319
Intermediate Similarity	0.7912	NPC309603
Intermediate Similarity	0.7912	NPC473999
Intermediate Similarity	0.7912	NPC32830
Intermediate Similarity	0.7907	NPC2482
Intermediate Similarity	0.7907	NPC108955
Intermediate Similarity	0.7907	NPC45495
Intermediate Similarity	0.7901	NPC2634
Intermediate Similarity	0.7901	NPC265782
Intermediate Similarity	0.7901	NPC251929
Intermediate Similarity	0.7895	NPC108078
Intermediate Similarity	0.7889	NPC141292
Intermediate Similarity	0.7889	NPC165895
Intermediate Similarity	0.7889	NPC317590
Intermediate Similarity	0.7889	NPC90652
Intermediate Similarity	0.7889	NPC58063
Intermediate Similarity	0.7889	NPC136548
Intermediate Similarity	0.7882	NPC189485
Intermediate Similarity	0.7882	NPC275494
Intermediate Similarity	0.7882	NPC19443
Intermediate Similarity	0.7882	NPC471409
Intermediate Similarity	0.7882	NPC74410
Intermediate Similarity	0.7872	NPC88310
Intermediate Similarity	0.7872	NPC180950
Intermediate Similarity	0.7872	NPC473170
Intermediate Similarity	0.7872	NPC147232
Intermediate Similarity	0.7865	NPC241512
Intermediate Similarity	0.7865	NPC474680
Intermediate Similarity	0.7865	NPC6185
Intermediate Similarity	0.7857	NPC180886
Intermediate Similarity	0.7857	NPC311612
Intermediate Similarity	0.7849	NPC470376
Intermediate Similarity	0.7849	NPC134826
Intermediate Similarity	0.7849	NPC470375
Intermediate Similarity	0.7849	NPC109305
Intermediate Similarity	0.7841	NPC470015
Intermediate Similarity	0.7841	NPC97913
Intermediate Similarity	0.7841	NPC471036
Intermediate Similarity	0.7841	NPC291320
Intermediate Similarity	0.7841	NPC477852
Intermediate Similarity	0.7841	NPC168188
Intermediate Similarity	0.7835	NPC282524
Intermediate Similarity	0.7831	NPC38426
Intermediate Similarity	0.7826	NPC470378
Intermediate Similarity	0.7826	NPC230332
Intermediate Similarity	0.7826	NPC474209
Intermediate Similarity	0.7826	NPC149761
Intermediate Similarity	0.7826	NPC320026
Intermediate Similarity	0.7826	NPC48010
Intermediate Similarity	0.7826	NPC261994
Intermediate Similarity	0.7826	NPC171441
Intermediate Similarity	0.7826	NPC475823
Intermediate Similarity	0.7826	NPC180849
Intermediate Similarity	0.7816	NPC6434
Intermediate Similarity	0.7816	NPC189237
Intermediate Similarity	0.7816	NPC150506
Intermediate Similarity	0.7816	NPC201912
Intermediate Similarity	0.7816	NPC121984
Intermediate Similarity	0.7816	NPC471898
Intermediate Similarity	0.7816	NPC38350
Intermediate Similarity	0.7812	NPC147954
Intermediate Similarity	0.7812	NPC114274
Intermediate Similarity	0.7812	NPC103051
Intermediate Similarity	0.7805	NPC54123
Intermediate Similarity	0.7802	NPC117122
Intermediate Similarity	0.7802	NPC58271
Intermediate Similarity	0.7802	NPC292491
Intermediate Similarity	0.7802	NPC470417
Intermediate Similarity	0.7802	NPC472802
Intermediate Similarity	0.7802	NPC193360
Intermediate Similarity	0.7802	NPC131470

Drug Structure

NPD3574 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 2.5136 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8381 -0.4835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5142 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.4830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0574 -1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -2.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 2.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 6 0 0 0 13 19 1 1 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 1 1 6 0 0 0 18 19 1 6 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012693
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	129009
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.17
ALogP	-0.4267
MLogP	3.11
XLogP	0.356
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	71.44
RO5 Violation	0