NPASS drugs

Drug Information

Drug ID:	NPD4787
Drug Name:	He3235
Molecular Formula:	C21H32O2
Canonical SMILES:	C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)O
Standard InCHI:	InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1
Standard InCHIKey:	CKAXZOYFIHQCBN-UQOAMHMYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4787

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	194
0.1-0.2	2678
0.2-0.3	12506
0.3-0.4	6909
0.4-0.5	3837
0.5-0.6	3160
0.6-0.7	1208
0.7-0.8	327
0.8-0.85	49
0.85-0.9	18
0.9-0.95	4
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	0.9077	NPC281540
High Similarity	0.9077	NPC159654
High Similarity	0.9077	NPC118937
High Similarity	0.9077	NPC167995
High Similarity	0.8923	NPC114891
High Similarity	0.8806	NPC44122
High Similarity	0.8769	NPC148174
High Similarity	0.8769	NPC71460
High Similarity	0.8769	NPC218585
High Similarity	0.8696	NPC477820
High Similarity	0.8676	NPC48079
High Similarity	0.8676	NPC63190
High Similarity	0.8657	NPC475943
High Similarity	0.8657	NPC190827
High Similarity	0.8657	NPC243469
High Similarity	0.8592	NPC153719
High Similarity	0.8571	NPC251201
High Similarity	0.8571	NPC63588
High Similarity	0.8571	NPC232925
High Similarity	0.8551	NPC472741
High Similarity	0.8529	NPC142712
High Similarity	0.8507	NPC69149
Intermediate Similarity	0.8472	NPC477508
Intermediate Similarity	0.8472	NPC304499
Intermediate Similarity	0.8429	NPC107919
Intermediate Similarity	0.8429	NPC66407
Intermediate Similarity	0.8429	NPC299948
Intermediate Similarity	0.8429	NPC254037
Intermediate Similarity	0.8429	NPC129829
Intermediate Similarity	0.8429	NPC241085
Intermediate Similarity	0.8429	NPC470830
Intermediate Similarity	0.8406	NPC473230
Intermediate Similarity	0.8406	NPC475884
Intermediate Similarity	0.8382	NPC41577
Intermediate Similarity	0.8382	NPC473276
Intermediate Similarity	0.8382	NPC474380
Intermediate Similarity	0.8356	NPC317242
Intermediate Similarity	0.8333	NPC470610
Intermediate Similarity	0.831	NPC231945
Intermediate Similarity	0.831	NPC192192
Intermediate Similarity	0.831	NPC282454
Intermediate Similarity	0.8308	NPC476735
Intermediate Similarity	0.8286	NPC474756
Intermediate Similarity	0.8243	NPC163597
Intermediate Similarity	0.8243	NPC470145
Intermediate Similarity	0.8219	NPC48795
Intermediate Similarity	0.8194	NPC252182
Intermediate Similarity	0.8194	NPC1340
Intermediate Similarity	0.8194	NPC195530
Intermediate Similarity	0.8194	NPC157422
Intermediate Similarity	0.8194	NPC470071
Intermediate Similarity	0.8194	NPC127094
Intermediate Similarity	0.8194	NPC473279
Intermediate Similarity	0.8194	NPC100586
Intermediate Similarity	0.8194	NPC109457
Intermediate Similarity	0.8194	NPC187471
Intermediate Similarity	0.8133	NPC185915
Intermediate Similarity	0.8133	NPC192046
Intermediate Similarity	0.8133	NPC128951
Intermediate Similarity	0.8133	NPC477227
Intermediate Similarity	0.8133	NPC302578
Intermediate Similarity	0.8133	NPC476233
Intermediate Similarity	0.8133	NPC105208
Intermediate Similarity	0.8088	NPC249078
Intermediate Similarity	0.8088	NPC236099
Intermediate Similarity	0.8088	NPC209686
Intermediate Similarity	0.8082	NPC473238
Intermediate Similarity	0.8082	NPC472341
Intermediate Similarity	0.8026	NPC42853
Intermediate Similarity	0.8026	NPC67657
Intermediate Similarity	0.8026	NPC18857
Intermediate Similarity	0.7973	NPC10476
Intermediate Similarity	0.7973	NPC228994
Intermediate Similarity	0.7973	NPC192501
Intermediate Similarity	0.7945	NPC131506
Intermediate Similarity	0.7945	NPC156277
Intermediate Similarity	0.7945	NPC58057
Intermediate Similarity	0.7945	NPC320549
Intermediate Similarity	0.7945	NPC151018
Intermediate Similarity	0.7945	NPC157777
Intermediate Similarity	0.7945	NPC478103
Intermediate Similarity	0.7922	NPC287452
Intermediate Similarity	0.7922	NPC49627
Intermediate Similarity	0.7922	NPC49599
Intermediate Similarity	0.7879	NPC135438
Intermediate Similarity	0.7867	NPC91387
Intermediate Similarity	0.7867	NPC196136
Intermediate Similarity	0.7867	NPC270306
Intermediate Similarity	0.7867	NPC158208
Intermediate Similarity	0.7867	NPC243027
Intermediate Similarity	0.7867	NPC231680
Intermediate Similarity	0.7867	NPC3403
Intermediate Similarity	0.7857	NPC260116
Intermediate Similarity	0.7857	NPC472946
Intermediate Similarity	0.7857	NPC80463
Intermediate Similarity	0.7838	NPC310766
Intermediate Similarity	0.7838	NPC232112
Intermediate Similarity	0.7792	NPC477819
Intermediate Similarity	0.7792	NPC471045
Intermediate Similarity	0.7792	NPC472501
Intermediate Similarity	0.7792	NPC477817
Intermediate Similarity	0.7763	NPC91573
Intermediate Similarity	0.7763	NPC38141
Intermediate Similarity	0.7761	NPC162685
Intermediate Similarity	0.7733	NPC167702
Intermediate Similarity	0.7733	NPC254340
Intermediate Similarity	0.7733	NPC280026
Intermediate Similarity	0.7733	NPC472854
Intermediate Similarity	0.7733	NPC475458
Intermediate Similarity	0.7733	NPC476736
Intermediate Similarity	0.7733	NPC478130
Intermediate Similarity	0.7727	NPC3025
Intermediate Similarity	0.7703	NPC127283
Intermediate Similarity	0.7703	NPC8004
Intermediate Similarity	0.7703	NPC111234
Intermediate Similarity	0.7692	NPC476176
Intermediate Similarity	0.7681	NPC185547
Intermediate Similarity	0.7681	NPC95804
Intermediate Similarity	0.7671	NPC324607
Intermediate Similarity	0.7671	NPC131892
Intermediate Similarity	0.7671	NPC213178
Intermediate Similarity	0.7671	NPC327728
Intermediate Similarity	0.7671	NPC6120
Intermediate Similarity	0.7671	NPC99264
Intermediate Similarity	0.7671	NPC321732
Intermediate Similarity	0.7662	NPC474574
Intermediate Similarity	0.7662	NPC133596
Intermediate Similarity	0.7662	NPC171658
Intermediate Similarity	0.7662	NPC307336
Intermediate Similarity	0.7662	NPC260301
Intermediate Similarity	0.7662	NPC475031
Intermediate Similarity	0.7662	NPC64081
Intermediate Similarity	0.7662	NPC11907
Intermediate Similarity	0.7662	NPC23884
Intermediate Similarity	0.7662	NPC138502
Intermediate Similarity	0.7647	NPC95958
Intermediate Similarity	0.7632	NPC230704
Intermediate Similarity	0.7632	NPC231256
Intermediate Similarity	0.7632	NPC212879
Intermediate Similarity	0.7632	NPC273366
Intermediate Similarity	0.7632	NPC195155
Intermediate Similarity	0.7632	NPC27349
Intermediate Similarity	0.7632	NPC103822
Intermediate Similarity	0.7632	NPC104387
Intermediate Similarity	0.7632	NPC240235
Intermediate Similarity	0.7632	NPC174964
Intermediate Similarity	0.7632	NPC97534
Intermediate Similarity	0.7632	NPC185536
Intermediate Similarity	0.7632	NPC24014
Intermediate Similarity	0.7632	NPC70982
Intermediate Similarity	0.7632	NPC178383
Intermediate Similarity	0.7632	NPC212733
Intermediate Similarity	0.7625	NPC475388
Intermediate Similarity	0.7625	NPC317066
Intermediate Similarity	0.7625	NPC328007
Intermediate Similarity	0.7612	NPC236588
Intermediate Similarity	0.7606	NPC477603
Intermediate Similarity	0.76	NPC195489
Intermediate Similarity	0.76	NPC472506
Intermediate Similarity	0.7595	NPC71535
Intermediate Similarity	0.7595	NPC248944
Intermediate Similarity	0.7595	NPC7479
Intermediate Similarity	0.7595	NPC257296
Intermediate Similarity	0.7595	NPC78545
Intermediate Similarity	0.7595	NPC470609
Intermediate Similarity	0.7571	NPC292419
Intermediate Similarity	0.7571	NPC290791
Intermediate Similarity	0.7568	NPC45296
Intermediate Similarity	0.7564	NPC301707
Intermediate Similarity	0.7564	NPC471769
Intermediate Similarity	0.7564	NPC31828
Intermediate Similarity	0.7564	NPC472499
Intermediate Similarity	0.7564	NPC147993
Intermediate Similarity	0.7564	NPC472500
Intermediate Similarity	0.7564	NPC472342
Intermediate Similarity	0.7564	NPC285761
Intermediate Similarity	0.7534	NPC475893
Intermediate Similarity	0.7532	NPC278091
Intermediate Similarity	0.7532	NPC472486
Intermediate Similarity	0.7532	NPC5767
Intermediate Similarity	0.7532	NPC477602
Intermediate Similarity	0.7532	NPC93662
Intermediate Similarity	0.7532	NPC14112
Intermediate Similarity	0.7532	NPC473916
Intermediate Similarity	0.7532	NPC477601
Intermediate Similarity	0.7532	NPC472487
Intermediate Similarity	0.7532	NPC86305
Intermediate Similarity	0.7532	NPC78067
Intermediate Similarity	0.7532	NPC475742
Intermediate Similarity	0.7532	NPC4209
Intermediate Similarity	0.7531	NPC327451
Intermediate Similarity	0.7531	NPC232023
Intermediate Similarity	0.7531	NPC478054
Intermediate Similarity	0.75	NPC469745
Intermediate Similarity	0.75	NPC62657
Intermediate Similarity	0.75	NPC25511
Intermediate Similarity	0.75	NPC472503
Intermediate Similarity	0.75	NPC196358
Intermediate Similarity	0.75	NPC254509
Intermediate Similarity	0.75	NPC308440

Drug Structure

NPD4787 OpenBabel08211705272D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.7224 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.9157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0527 -2.9153 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6849 -1.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5270 -1.4573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8426 -1.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3693 -1.9433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -0.4860 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 5.8946 -3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 2 1 6 0 0 0 20 21 1 1 0 0 0 21 4 1 1 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 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	316.24
ALogP	0.743
MLogP	3.55
XLogP	4.928
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0