NPASS drugs

Drug Information

Drug ID:	NPD3700
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Standard InCHIKey:	QGXBDMJGAMFCBF-HLUDHZFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3700

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	153
0.1-0.2	1618
0.2-0.3	7249
0.3-0.4	10653
0.4-0.5	4251
0.5-0.6	3871
0.6-0.7	2261
0.7-0.8	685
0.8-0.85	86
0.85-0.9	32
0.9-0.95	21
0.95-1	10

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	NPC327728
High Similarity	1.0	NPC6120
High Similarity	1.0	NPC213178
High Similarity	1.0	NPC131892
High Similarity	0.9697	NPC156277
High Similarity	0.9697	NPC320549
High Similarity	0.9697	NPC151018
High Similarity	0.9697	NPC58057
High Similarity	0.9697	NPC89310
High Similarity	0.9552	NPC232112
High Similarity	0.9412	NPC133922
High Similarity	0.9412	NPC254340
High Similarity	0.9394	NPC324607
High Similarity	0.9394	NPC321732
High Similarity	0.9275	NPC174964
High Similarity	0.9275	NPC97534
High Similarity	0.9275	NPC273366
High Similarity	0.9275	NPC159789
High Similarity	0.9275	NPC195155
High Similarity	0.9143	NPC475742
High Similarity	0.9143	NPC5767
High Similarity	0.9143	NPC472487
High Similarity	0.9143	NPC472486
High Similarity	0.913	NPC280026
High Similarity	0.913	NPC167702
High Similarity	0.9014	NPC23884
High Similarity	0.9014	NPC221420
High Similarity	0.9014	NPC475031
High Similarity	0.9	NPC125767
High Similarity	0.9	NPC21220
High Similarity	0.9	NPC212733
High Similarity	0.8986	NPC310766
High Similarity	0.8889	NPC185465
High Similarity	0.8873	NPC4209
High Similarity	0.8841	NPC126642
High Similarity	0.8841	NPC473267
High Similarity	0.8767	NPC320144
High Similarity	0.875	NPC143133
High Similarity	0.875	NPC317913
High Similarity	0.875	NPC207010
High Similarity	0.875	NPC298168
High Similarity	0.8714	NPC477229
High Similarity	0.8714	NPC282905
High Similarity	0.8714	NPC68426
High Similarity	0.8696	NPC476731
High Similarity	0.8649	NPC470609
High Similarity	0.863	NPC80089
High Similarity	0.863	NPC171426
High Similarity	0.863	NPC34046
High Similarity	0.863	NPC324700
High Similarity	0.863	NPC224802
High Similarity	0.8592	NPC168511
High Similarity	0.8592	NPC472854
High Similarity	0.8592	NPC130011
High Similarity	0.8592	NPC159325
High Similarity	0.8551	NPC252032
High Similarity	0.8551	NPC476734
High Similarity	0.8551	NPC319671
High Similarity	0.8551	NPC469941
High Similarity	0.8533	NPC469745
High Similarity	0.8529	NPC472984
High Similarity	0.8514	NPC201276
High Similarity	0.8514	NPC80891
Intermediate Similarity	0.8493	NPC264602
Intermediate Similarity	0.8485	NPC114891
Intermediate Similarity	0.8472	NPC267753
Intermediate Similarity	0.8472	NPC472311
Intermediate Similarity	0.8451	NPC81759
Intermediate Similarity	0.8429	NPC477850
Intermediate Similarity	0.8429	NPC477929
Intermediate Similarity	0.8421	NPC317066
Intermediate Similarity	0.8421	NPC328007
Intermediate Similarity	0.8421	NPC30583
Intermediate Similarity	0.8421	NPC289486
Intermediate Similarity	0.8421	NPC61107
Intermediate Similarity	0.8406	NPC2568
Intermediate Similarity	0.8406	NPC473225
Intermediate Similarity	0.8406	NPC260319
Intermediate Similarity	0.8406	NPC180777
Intermediate Similarity	0.8406	NPC103647
Intermediate Similarity	0.8406	NPC474954
Intermediate Similarity	0.84	NPC477851
Intermediate Similarity	0.8378	NPC329117
Intermediate Similarity	0.8358	NPC167995
Intermediate Similarity	0.8358	NPC118937
Intermediate Similarity	0.8358	NPC281540
Intermediate Similarity	0.8358	NPC159654
Intermediate Similarity	0.8356	NPC108840
Intermediate Similarity	0.8333	NPC148174
Intermediate Similarity	0.8333	NPC71460
Intermediate Similarity	0.8333	NPC218585
Intermediate Similarity	0.8312	NPC327451
Intermediate Similarity	0.8312	NPC475726
Intermediate Similarity	0.8312	NPC472743
Intermediate Similarity	0.8289	NPC12933
Intermediate Similarity	0.8289	NPC58631
Intermediate Similarity	0.8286	NPC196197
Intermediate Similarity	0.8286	NPC64466
Intermediate Similarity	0.8243	NPC472746
Intermediate Similarity	0.8219	NPC27349
Intermediate Similarity	0.8219	NPC24014
Intermediate Similarity	0.8205	NPC50438
Intermediate Similarity	0.8205	NPC471044
Intermediate Similarity	0.8205	NPC474233
Intermediate Similarity	0.8205	NPC474996
Intermediate Similarity	0.8205	NPC473336
Intermediate Similarity	0.8205	NPC474482
Intermediate Similarity	0.8205	NPC475745
Intermediate Similarity	0.8182	NPC268040
Intermediate Similarity	0.8182	NPC121121
Intermediate Similarity	0.8169	NPC108131
Intermediate Similarity	0.8158	NPC164999
Intermediate Similarity	0.8158	NPC261616
Intermediate Similarity	0.8133	NPC26029
Intermediate Similarity	0.8116	NPC142712
Intermediate Similarity	0.8116	NPC477931
Intermediate Similarity	0.8116	NPC44122
Intermediate Similarity	0.8116	NPC268736
Intermediate Similarity	0.8116	NPC42060
Intermediate Similarity	0.8101	NPC76518
Intermediate Similarity	0.8101	NPC292553
Intermediate Similarity	0.8088	NPC69149
Intermediate Similarity	0.8082	NPC477930
Intermediate Similarity	0.8077	NPC291320
Intermediate Similarity	0.8077	NPC471036
Intermediate Similarity	0.8056	NPC469940
Intermediate Similarity	0.8056	NPC290058
Intermediate Similarity	0.8052	NPC50658
Intermediate Similarity	0.8028	NPC474962
Intermediate Similarity	0.8026	NPC31302
Intermediate Similarity	0.8026	NPC52951
Intermediate Similarity	0.8026	NPC472310
Intermediate Similarity	0.8026	NPC245029
Intermediate Similarity	0.8026	NPC201459
Intermediate Similarity	0.8	NPC475884
Intermediate Similarity	0.8	NPC476727
Intermediate Similarity	0.8	NPC477919
Intermediate Similarity	0.8	NPC477918
Intermediate Similarity	0.8	NPC474221
Intermediate Similarity	0.8	NPC478180
Intermediate Similarity	0.8	NPC472738
Intermediate Similarity	0.8	NPC474404
Intermediate Similarity	0.8	NPC130459
Intermediate Similarity	0.8	NPC48079
Intermediate Similarity	0.8	NPC473230
Intermediate Similarity	0.8	NPC106078
Intermediate Similarity	0.8	NPC476726
Intermediate Similarity	0.8	NPC80700
Intermediate Similarity	0.8	NPC180199
Intermediate Similarity	0.7975	NPC146683
Intermediate Similarity	0.7975	NPC319909
Intermediate Similarity	0.7975	NPC264665
Intermediate Similarity	0.7975	NPC74595
Intermediate Similarity	0.7971	NPC473276
Intermediate Similarity	0.7971	NPC41577
Intermediate Similarity	0.7971	NPC474380
Intermediate Similarity	0.7949	NPC477858
Intermediate Similarity	0.7949	NPC151519
Intermediate Similarity	0.7949	NPC145143
Intermediate Similarity	0.7949	NPC110780
Intermediate Similarity	0.7945	NPC474123
Intermediate Similarity	0.7901	NPC57469
Intermediate Similarity	0.7901	NPC202937
Intermediate Similarity	0.7901	NPC263802
Intermediate Similarity	0.7901	NPC4643
Intermediate Similarity	0.7895	NPC476732
Intermediate Similarity	0.7895	NPC478128
Intermediate Similarity	0.7895	NPC472608
Intermediate Similarity	0.7895	NPC199965
Intermediate Similarity	0.7887	NPC472741
Intermediate Similarity	0.7879	NPC476735
Intermediate Similarity	0.7875	NPC294438
Intermediate Similarity	0.7875	NPC471034
Intermediate Similarity	0.7875	NPC264317
Intermediate Similarity	0.7875	NPC190704
Intermediate Similarity	0.7867	NPC477932
Intermediate Similarity	0.7867	NPC477933
Intermediate Similarity	0.7848	NPC268578
Intermediate Similarity	0.7848	NPC472744
Intermediate Similarity	0.7848	NPC292458
Intermediate Similarity	0.7848	NPC217559
Intermediate Similarity	0.7848	NPC163616
Intermediate Similarity	0.7848	NPC118800
Intermediate Similarity	0.7821	NPC474484
Intermediate Similarity	0.7821	NPC103754
Intermediate Similarity	0.7821	NPC280781
Intermediate Similarity	0.7821	NPC48756
Intermediate Similarity	0.7821	NPC77311
Intermediate Similarity	0.7821	NPC328264
Intermediate Similarity	0.7812	NPC53245
Intermediate Similarity	0.7812	NPC288296
Intermediate Similarity	0.7808	NPC472309
Intermediate Similarity	0.7808	NPC247195
Intermediate Similarity	0.7805	NPC474719
Intermediate Similarity	0.7805	NPC193360
Intermediate Similarity	0.7805	NPC472739
Intermediate Similarity	0.7778	NPC254037
Intermediate Similarity	0.7778	NPC470830
Intermediate Similarity	0.7778	NPC241085
Intermediate Similarity	0.7778	NPC98236

Drug Structure

NPD3700 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5147 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 -2.4178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8386 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.4504 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 5.0284 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 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 6 0 0 0 13 20 1 1 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 0 0 0 0 17 21 2 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 M END $$$$

External Identifiers

TTD	DNC014773
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5879
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	0.2387
MLogP	3.33
XLogP	4.3
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0