NPASS drugs

Drug Information

Drug ID:	NPD5361
Drug Name:
Molecular Formula:	C22H36O2
Canonical SMILES:	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@](C2)(C)O
Standard InCHI:	InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22-/m1/s1
Standard InCHIKey:	PGTVWKLGGCQMBR-HNABIGDDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5361

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	155
0.1-0.2	1910
0.2-0.3	9573
0.3-0.4	8847
0.4-0.5	4269
0.5-0.6	3605
0.6-0.7	2009
0.7-0.8	396
0.8-0.85	90
0.85-0.9	30
0.9-0.95	6
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	0.9385	NPC473225
High Similarity	0.9254	NPC156277
High Similarity	0.9254	NPC151018
High Similarity	0.9254	NPC320549
High Similarity	0.9254	NPC58057
High Similarity	0.9118	NPC232112
High Similarity	0.8986	NPC254340
High Similarity	0.8955	NPC6120
High Similarity	0.8955	NPC196197
High Similarity	0.8955	NPC327728
High Similarity	0.8955	NPC213178
High Similarity	0.8955	NPC131892
High Similarity	0.8873	NPC23884
High Similarity	0.8873	NPC475031
High Similarity	0.8857	NPC195155
High Similarity	0.8857	NPC273366
High Similarity	0.8857	NPC174964
High Similarity	0.8857	NPC97534
High Similarity	0.8824	NPC108131
High Similarity	0.8788	NPC42060
High Similarity	0.8732	NPC472487
High Similarity	0.8732	NPC5767
High Similarity	0.8732	NPC475742
High Similarity	0.8732	NPC472486
High Similarity	0.8714	NPC167702
High Similarity	0.8714	NPC472854
High Similarity	0.8714	NPC280026
High Similarity	0.8696	NPC89310
High Similarity	0.8676	NPC474962
High Similarity	0.8611	NPC221420
High Similarity	0.8592	NPC21220
High Similarity	0.8592	NPC125767
High Similarity	0.8592	NPC212733
High Similarity	0.8571	NPC310766
High Similarity	0.8507	NPC268736
High Similarity	0.8507	NPC477931
Intermediate Similarity	0.8493	NPC185465
Intermediate Similarity	0.8472	NPC4209
Intermediate Similarity	0.8451	NPC133922
Intermediate Similarity	0.8429	NPC473267
Intermediate Similarity	0.8429	NPC247195
Intermediate Similarity	0.8406	NPC319671
Intermediate Similarity	0.8406	NPC469941
Intermediate Similarity	0.8406	NPC324607
Intermediate Similarity	0.8406	NPC252032
Intermediate Similarity	0.8406	NPC476734
Intermediate Similarity	0.8406	NPC321732
Intermediate Similarity	0.8382	NPC474221
Intermediate Similarity	0.8382	NPC130459
Intermediate Similarity	0.8382	NPC478180
Intermediate Similarity	0.8378	NPC320144
Intermediate Similarity	0.8358	NPC19311
Intermediate Similarity	0.8358	NPC230047
Intermediate Similarity	0.8356	NPC317913
Intermediate Similarity	0.8356	NPC143133
Intermediate Similarity	0.8356	NPC264602
Intermediate Similarity	0.8356	NPC298168
Intermediate Similarity	0.8356	NPC207010
Intermediate Similarity	0.8333	NPC72444
Intermediate Similarity	0.8333	NPC24014
Intermediate Similarity	0.8333	NPC159789
Intermediate Similarity	0.8333	NPC27349
Intermediate Similarity	0.831	NPC81759
Intermediate Similarity	0.8289	NPC328007
Intermediate Similarity	0.8289	NPC317066
Intermediate Similarity	0.8286	NPC476731
Intermediate Similarity	0.8286	NPC477929
Intermediate Similarity	0.8267	NPC470609
Intermediate Similarity	0.8261	NPC475977
Intermediate Similarity	0.8254	NPC151464
Intermediate Similarity	0.8254	NPC143597
Intermediate Similarity	0.8243	NPC80089
Intermediate Similarity	0.8243	NPC34046
Intermediate Similarity	0.8243	NPC329117
Intermediate Similarity	0.8243	NPC224802
Intermediate Similarity	0.8243	NPC171426
Intermediate Similarity	0.8243	NPC324700
Intermediate Similarity	0.8209	NPC128608
Intermediate Similarity	0.8194	NPC162164
Intermediate Similarity	0.8182	NPC327451
Intermediate Similarity	0.8169	NPC472309
Intermediate Similarity	0.8169	NPC197701
Intermediate Similarity	0.8169	NPC469940
Intermediate Similarity	0.8169	NPC126642
Intermediate Similarity	0.8158	NPC12933
Intermediate Similarity	0.8158	NPC58631
Intermediate Similarity	0.8158	NPC469745
Intermediate Similarity	0.8143	NPC64466
Intermediate Similarity	0.8133	NPC201276
Intermediate Similarity	0.8133	NPC245029
Intermediate Similarity	0.8133	NPC80891
Intermediate Similarity	0.8133	NPC215843
Intermediate Similarity	0.8133	NPC31302
Intermediate Similarity	0.8116	NPC41542
Intermediate Similarity	0.8108	NPC66105
Intermediate Similarity	0.8108	NPC180199
Intermediate Similarity	0.8108	NPC477919
Intermediate Similarity	0.8108	NPC477918
Intermediate Similarity	0.8095	NPC184819
Intermediate Similarity	0.8082	NPC472311
Intermediate Similarity	0.8077	NPC50438
Intermediate Similarity	0.8077	NPC474996
Intermediate Similarity	0.806	NPC114891
Intermediate Similarity	0.8056	NPC68426
Intermediate Similarity	0.8056	NPC474123
Intermediate Similarity	0.8056	NPC477229
Intermediate Similarity	0.8056	NPC282905
Intermediate Similarity	0.8052	NPC289486
Intermediate Similarity	0.8052	NPC30583
Intermediate Similarity	0.8052	NPC61107
Intermediate Similarity	0.8052	NPC268040
Intermediate Similarity	0.8028	NPC477850
Intermediate Similarity	0.8026	NPC472853
Intermediate Similarity	0.8026	NPC261616
Intermediate Similarity	0.8	NPC199965
Intermediate Similarity	0.8	NPC2568
Intermediate Similarity	0.8	NPC180777
Intermediate Similarity	0.8	NPC281203
Intermediate Similarity	0.8	NPC476732
Intermediate Similarity	0.8	NPC260319
Intermediate Similarity	0.8	NPC103647
Intermediate Similarity	0.8	NPC469724
Intermediate Similarity	0.8	NPC100917
Intermediate Similarity	0.8	NPC474954
Intermediate Similarity	0.8	NPC162685
Intermediate Similarity	0.8	NPC31187
Intermediate Similarity	0.7949	NPC475726
Intermediate Similarity	0.7949	NPC472743
Intermediate Similarity	0.7945	NPC130011
Intermediate Similarity	0.7945	NPC38426
Intermediate Similarity	0.7945	NPC159325
Intermediate Similarity	0.7945	NPC477930
Intermediate Similarity	0.7945	NPC168511
Intermediate Similarity	0.7937	NPC53245
Intermediate Similarity	0.7937	NPC288296
Intermediate Similarity	0.7922	NPC77311
Intermediate Similarity	0.791	NPC71460
Intermediate Similarity	0.791	NPC148174
Intermediate Similarity	0.791	NPC218585
Intermediate Similarity	0.7895	NPC192744
Intermediate Similarity	0.7895	NPC52951
Intermediate Similarity	0.7895	NPC201459
Intermediate Similarity	0.7879	NPC95958
Intermediate Similarity	0.7875	NPC476727
Intermediate Similarity	0.7875	NPC476726
Intermediate Similarity	0.7875	NPC80700
Intermediate Similarity	0.7867	NPC474404
Intermediate Similarity	0.7867	NPC112463
Intermediate Similarity	0.7857	NPC48079
Intermediate Similarity	0.7857	NPC472984
Intermediate Similarity	0.7848	NPC474482
Intermediate Similarity	0.7848	NPC474233
Intermediate Similarity	0.7848	NPC475745
Intermediate Similarity	0.7848	NPC473336
Intermediate Similarity	0.7848	NPC471044
Intermediate Similarity	0.7848	NPC319909
Intermediate Similarity	0.7838	NPC477934
Intermediate Similarity	0.7838	NPC267753
Intermediate Similarity	0.7821	NPC145143
Intermediate Similarity	0.7821	NPC121121
Intermediate Similarity	0.7792	NPC164999
Intermediate Similarity	0.7792	NPC477851
Intermediate Similarity	0.7778	NPC263802
Intermediate Similarity	0.7778	NPC202937
Intermediate Similarity	0.7763	NPC478128
Intermediate Similarity	0.775	NPC292553
Intermediate Similarity	0.775	NPC76518
Intermediate Similarity	0.7746	NPC472741
Intermediate Similarity	0.7746	NPC470956
Intermediate Similarity	0.7733	NPC246445
Intermediate Similarity	0.7733	NPC108840
Intermediate Similarity	0.7733	NPC477932
Intermediate Similarity	0.7733	NPC104806
Intermediate Similarity	0.7733	NPC477933
Intermediate Similarity	0.7727	NPC476735
Intermediate Similarity	0.7722	NPC217559
Intermediate Similarity	0.7722	NPC472744
Intermediate Similarity	0.7722	NPC268578
Intermediate Similarity	0.7722	NPC292458
Intermediate Similarity	0.7714	NPC142712
Intermediate Similarity	0.7692	NPC50658
Intermediate Similarity	0.7692	NPC164210
Intermediate Similarity	0.7692	NPC103754
Intermediate Similarity	0.7692	NPC474105
Intermediate Similarity	0.7692	NPC474484
Intermediate Similarity	0.7683	NPC193360
Intermediate Similarity	0.7681	NPC69149
Intermediate Similarity	0.7681	NPC118937
Intermediate Similarity	0.7681	NPC167995
Intermediate Similarity	0.7681	NPC159654
Intermediate Similarity	0.7681	NPC281540
Intermediate Similarity	0.7671	NPC290058
Intermediate Similarity	0.7654	NPC472272
Intermediate Similarity	0.7654	NPC472738
Intermediate Similarity	0.7639	NPC299948
Intermediate Similarity	0.7639	NPC254037
Intermediate Similarity	0.7639	NPC470830
Intermediate Similarity	0.7639	NPC129829
Intermediate Similarity	0.7639	NPC66407
Intermediate Similarity	0.7639	NPC241085

Drug Structure

NPD5361 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.7952 3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6822 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3649 1.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5234 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8412 0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6813 -0.9707 0.0000 C 0 0 1 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 -2.5237 1.4554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 3.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 21 1 1 0 0 0 16 6 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 6 0 0 0 18 22 1 6 0 0 0 19 21 1 6 0 0 0 20 2 1 6 0 0 0 20 24 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000811
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11537287
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.27
ALogP	0.8801
MLogP	3.66
XLogP	6.515
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	1