NPASS drugs

Drug Information

Drug ID:	NPD3701
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C
Standard InCHI:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Standard InCHIKey:	QADHLRWLCPCEKT-LOVVWNRFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3701

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	90
0.1-0.2	850
0.2-0.3	3668
0.3-0.4	11580
0.4-0.5	5891
0.5-0.6	4168
0.6-0.7	3179
0.7-0.8	1136
0.8-0.85	190
0.85-0.9	98
0.9-0.95	38
0.95-1	2

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	NPC96319
High Similarity	0.9722	NPC477522
High Similarity	0.9459	NPC26117
High Similarity	0.9444	NPC321016
High Similarity	0.9444	NPC107059
High Similarity	0.9444	NPC321381
High Similarity	0.9324	NPC1319
High Similarity	0.9315	NPC318495
High Similarity	0.9315	NPC198968
High Similarity	0.9315	NPC155986
High Similarity	0.9306	NPC285893
High Similarity	0.9306	NPC162742
High Similarity	0.9306	NPC22105
High Similarity	0.9306	NPC28657
High Similarity	0.9306	NPC136188
High Similarity	0.9306	NPC304309
High Similarity	0.9306	NPC134847
High Similarity	0.9306	NPC288035
High Similarity	0.9306	NPC230301
High Similarity	0.9211	NPC470614
High Similarity	0.9211	NPC1272
High Similarity	0.9189	NPC474216
High Similarity	0.9189	NPC473943
High Similarity	0.9189	NPC87604
High Similarity	0.9189	NPC477514
High Similarity	0.9178	NPC240604
High Similarity	0.9178	NPC300324
High Similarity	0.9178	NPC113733
High Similarity	0.9067	NPC84694
High Similarity	0.9067	NPC328714
High Similarity	0.9067	NPC81306
High Similarity	0.9067	NPC109546
High Similarity	0.9067	NPC28862
High Similarity	0.9067	NPC47982
High Similarity	0.9067	NPC143182
High Similarity	0.9054	NPC34019
High Similarity	0.9041	NPC141071
High Similarity	0.9041	NPC257347
High Similarity	0.9041	NPC471723
High Similarity	0.9028	NPC471799
High Similarity	0.8974	NPC209802
High Similarity	0.8974	NPC124172
High Similarity	0.8961	NPC201852
High Similarity	0.8947	NPC241290
High Similarity	0.8947	NPC234193
High Similarity	0.8947	NPC164840
High Similarity	0.8947	NPC209944
High Similarity	0.8933	NPC76931
High Similarity	0.8933	NPC18603
High Similarity	0.8933	NPC275910
High Similarity	0.8933	NPC307965
High Similarity	0.8919	NPC129165
High Similarity	0.8919	NPC189883
High Similarity	0.8919	NPC134330
High Similarity	0.8904	NPC471797
High Similarity	0.8861	NPC474189
High Similarity	0.8861	NPC474349
High Similarity	0.8831	NPC23852
High Similarity	0.8831	NPC6434
High Similarity	0.8831	NPC474683
High Similarity	0.8831	NPC7505
High Similarity	0.8831	NPC47761
High Similarity	0.8831	NPC474752
High Similarity	0.8831	NPC209620
High Similarity	0.8831	NPC470383
High Similarity	0.8831	NPC264245
High Similarity	0.8831	NPC474759
High Similarity	0.8831	NPC474531
High Similarity	0.8831	NPC474731
High Similarity	0.8831	NPC82986
High Similarity	0.8816	NPC30986
High Similarity	0.8816	NPC209430
High Similarity	0.88	NPC214570
High Similarity	0.8767	NPC474140
High Similarity	0.875	NPC152808
High Similarity	0.875	NPC293287
High Similarity	0.875	NPC24277
High Similarity	0.8732	NPC208999
High Similarity	0.8718	NPC189972
High Similarity	0.8718	NPC20853
High Similarity	0.8718	NPC151519
High Similarity	0.8718	NPC101462
High Similarity	0.8718	NPC5985
High Similarity	0.8718	NPC49964
High Similarity	0.8718	NPC50964
High Similarity	0.8701	NPC236112
High Similarity	0.8684	NPC138621
High Similarity	0.8684	NPC167037
High Similarity	0.8684	NPC244385
High Similarity	0.8684	NPC285761
High Similarity	0.8684	NPC6978
High Similarity	0.8667	NPC237460
High Similarity	0.8667	NPC247325
High Similarity	0.8667	NPC202642
High Similarity	0.8667	NPC46160
High Similarity	0.8667	NPC470362
High Similarity	0.8667	NPC244488
High Similarity	0.8667	NPC73875
High Similarity	0.8649	NPC469534
High Similarity	0.8649	NPC243342
High Similarity	0.8649	NPC477138
High Similarity	0.8649	NPC469533
High Similarity	0.8649	NPC469593
High Similarity	0.863	NPC242001
High Similarity	0.8625	NPC318390
High Similarity	0.8608	NPC475789
High Similarity	0.8608	NPC474634
High Similarity	0.8608	NPC477818
High Similarity	0.8608	NPC110778
High Similarity	0.8608	NPC317458
High Similarity	0.8571	NPC472463
High Similarity	0.8571	NPC80530
High Similarity	0.8571	NPC273410
High Similarity	0.8553	NPC471798
High Similarity	0.8537	NPC470542
High Similarity	0.8537	NPC328313
High Similarity	0.8533	NPC118508
High Similarity	0.8533	NPC66566
High Similarity	0.8533	NPC291503
High Similarity	0.8533	NPC121744
High Similarity	0.8533	NPC477923
High Similarity	0.8533	NPC322353
High Similarity	0.8519	NPC20688
High Similarity	0.8514	NPC182717
High Similarity	0.85	NPC227064
High Similarity	0.85	NPC185568
High Similarity	0.85	NPC161423
High Similarity	0.85	NPC58841
High Similarity	0.85	NPC33913
High Similarity	0.85	NPC221758
High Similarity	0.85	NPC82902
High Similarity	0.85	NPC127606
High Similarity	0.85	NPC59453
High Similarity	0.85	NPC472265
High Similarity	0.85	NPC329043
High Similarity	0.85	NPC205845
High Similarity	0.85	NPC321187
High Similarity	0.85	NPC475798
Intermediate Similarity	0.8493	NPC145498
Intermediate Similarity	0.8493	NPC92801
Intermediate Similarity	0.8481	NPC30166
Intermediate Similarity	0.8481	NPC470049
Intermediate Similarity	0.8481	NPC248886
Intermediate Similarity	0.8472	NPC160209
Intermediate Similarity	0.8462	NPC236237
Intermediate Similarity	0.8462	NPC322313
Intermediate Similarity	0.8462	NPC102253
Intermediate Similarity	0.8462	NPC13554
Intermediate Similarity	0.8442	NPC99168
Intermediate Similarity	0.8442	NPC83351
Intermediate Similarity	0.8442	NPC470396
Intermediate Similarity	0.8442	NPC205455
Intermediate Similarity	0.8442	NPC302041
Intermediate Similarity	0.8442	NPC65897
Intermediate Similarity	0.8442	NPC85346
Intermediate Similarity	0.8442	NPC474989
Intermediate Similarity	0.8442	NPC22955
Intermediate Similarity	0.8442	NPC186191
Intermediate Similarity	0.8442	NPC167891
Intermediate Similarity	0.8434	NPC105495
Intermediate Similarity	0.8434	NPC76879
Intermediate Similarity	0.8421	NPC477925
Intermediate Similarity	0.8421	NPC274079
Intermediate Similarity	0.8421	NPC106364
Intermediate Similarity	0.8415	NPC271967
Intermediate Similarity	0.84	NPC91858
Intermediate Similarity	0.84	NPC100334
Intermediate Similarity	0.84	NPC329090
Intermediate Similarity	0.84	NPC27395
Intermediate Similarity	0.8395	NPC274448
Intermediate Similarity	0.8395	NPC266511
Intermediate Similarity	0.8395	NPC157257
Intermediate Similarity	0.8395	NPC474218
Intermediate Similarity	0.8378	NPC167706
Intermediate Similarity	0.8375	NPC141941
Intermediate Similarity	0.8375	NPC193870
Intermediate Similarity	0.8333	NPC291379
Intermediate Similarity	0.8333	NPC197805
Intermediate Similarity	0.8333	NPC53744
Intermediate Similarity	0.8313	NPC2158
Intermediate Similarity	0.8313	NPC471952
Intermediate Similarity	0.8312	NPC91594
Intermediate Similarity	0.8312	NPC157996
Intermediate Similarity	0.8312	NPC40394
Intermediate Similarity	0.8312	NPC477924
Intermediate Similarity	0.8312	NPC34177
Intermediate Similarity	0.8312	NPC472805
Intermediate Similarity	0.8312	NPC101475
Intermediate Similarity	0.8312	NPC90979
Intermediate Similarity	0.8293	NPC201273
Intermediate Similarity	0.8293	NPC469994
Intermediate Similarity	0.8293	NPC261266
Intermediate Similarity	0.8293	NPC477604
Intermediate Similarity	0.8293	NPC474732
Intermediate Similarity	0.8293	NPC145879
Intermediate Similarity	0.8293	NPC155011
Intermediate Similarity	0.8293	NPC51014
Intermediate Similarity	0.8293	NPC474970
Intermediate Similarity	0.8293	NPC474778
Intermediate Similarity	0.8293	NPC6391

Drug Structure

NPD3701 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5211 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -2.4240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 -1.4546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6809 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8405 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 -1.4541 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 5.0413 -2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -2.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 6 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 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011125
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10634
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	-0.3947
MLogP	3.33
XLogP	3.642
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0