NPASS drugs

Drug Information

Drug ID:	NPD4808
Drug Name:
Molecular Formula:	C21H34O2
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
Standard InCHIKey:	AURFZBICLPNKBZ-YZRLXODZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4808

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	165
0.1-0.2	1676
0.2-0.3	7475
0.3-0.4	10283
0.4-0.5	4089
0.5-0.6	3816
0.6-0.7	2396
0.7-0.8	790
0.8-0.85	119
0.85-0.9	42
0.9-0.95	25
0.95-1	14

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	NPC320549
High Similarity	1.0	NPC151018
High Similarity	1.0	NPC58057
High Similarity	1.0	NPC156277
High Similarity	0.9851	NPC232112
High Similarity	0.9706	NPC254340
High Similarity	0.9697	NPC327728
High Similarity	0.9697	NPC6120
High Similarity	0.9697	NPC131892
High Similarity	0.9697	NPC213178
High Similarity	0.9565	NPC97534
High Similarity	0.9565	NPC195155
High Similarity	0.9565	NPC174964
High Similarity	0.9565	NPC273366
High Similarity	0.9429	NPC475742
High Similarity	0.9429	NPC5767
High Similarity	0.9429	NPC472486
High Similarity	0.9429	NPC472487
High Similarity	0.942	NPC167702
High Similarity	0.942	NPC280026
High Similarity	0.9412	NPC89310
High Similarity	0.9296	NPC475031
High Similarity	0.9296	NPC221420
High Similarity	0.9296	NPC23884
High Similarity	0.9286	NPC125767
High Similarity	0.9286	NPC212733
High Similarity	0.9286	NPC21220
High Similarity	0.9275	NPC310766
High Similarity	0.9167	NPC185465
High Similarity	0.9155	NPC4209
High Similarity	0.9143	NPC133922
High Similarity	0.9118	NPC321732
High Similarity	0.9118	NPC324607
High Similarity	0.9041	NPC320144
High Similarity	0.9028	NPC143133
High Similarity	0.9028	NPC207010
High Similarity	0.9028	NPC298168
High Similarity	0.9028	NPC317913
High Similarity	0.9014	NPC159789
High Similarity	0.8919	NPC470609
High Similarity	0.8904	NPC34046
High Similarity	0.8904	NPC324700
High Similarity	0.8904	NPC171426
High Similarity	0.8904	NPC224802
High Similarity	0.8904	NPC80089
High Similarity	0.8873	NPC472854
High Similarity	0.8857	NPC473267
High Similarity	0.8841	NPC319671
High Similarity	0.8841	NPC469941
High Similarity	0.8841	NPC476734
High Similarity	0.8841	NPC252032
High Similarity	0.88	NPC469745
High Similarity	0.8788	NPC114891
High Similarity	0.8784	NPC201276
High Similarity	0.8784	NPC80891
High Similarity	0.8767	NPC264602
High Similarity	0.8732	NPC68426
High Similarity	0.8732	NPC477229
High Similarity	0.8732	NPC282905
High Similarity	0.8714	NPC476731
High Similarity	0.8714	NPC477929
High Similarity	0.8696	NPC473225
High Similarity	0.8684	NPC30583
High Similarity	0.8684	NPC328007
High Similarity	0.8684	NPC289486
High Similarity	0.8684	NPC61107
High Similarity	0.8684	NPC317066
High Similarity	0.8649	NPC329117
High Similarity	0.8636	NPC218585
High Similarity	0.8636	NPC71460
High Similarity	0.8636	NPC148174
High Similarity	0.8611	NPC130011
High Similarity	0.8611	NPC168511
High Similarity	0.8611	NPC159325
High Similarity	0.8592	NPC126642
High Similarity	0.8571	NPC475726
High Similarity	0.8571	NPC472743
High Similarity	0.8571	NPC327451
High Similarity	0.8553	NPC12933
High Similarity	0.8553	NPC58631
High Similarity	0.8551	NPC472984
Intermediate Similarity	0.8493	NPC267753
Intermediate Similarity	0.8493	NPC27349
Intermediate Similarity	0.8493	NPC472311
Intermediate Similarity	0.8493	NPC24014
Intermediate Similarity	0.8472	NPC81759
Intermediate Similarity	0.8462	NPC471044
Intermediate Similarity	0.8462	NPC474482
Intermediate Similarity	0.8462	NPC474996
Intermediate Similarity	0.8462	NPC475745
Intermediate Similarity	0.8462	NPC473336
Intermediate Similarity	0.8462	NPC474233
Intermediate Similarity	0.8462	NPC50438
Intermediate Similarity	0.8451	NPC477850
Intermediate Similarity	0.8451	NPC108131
Intermediate Similarity	0.8442	NPC268040
Intermediate Similarity	0.8442	NPC121121
Intermediate Similarity	0.8429	NPC2568
Intermediate Similarity	0.8429	NPC260319
Intermediate Similarity	0.8429	NPC474954
Intermediate Similarity	0.8429	NPC180777
Intermediate Similarity	0.8429	NPC103647
Intermediate Similarity	0.8421	NPC477851
Intermediate Similarity	0.8421	NPC261616
Intermediate Similarity	0.8421	NPC164999
Intermediate Similarity	0.8406	NPC142712
Intermediate Similarity	0.8406	NPC42060
Intermediate Similarity	0.8382	NPC167995
Intermediate Similarity	0.8382	NPC159654
Intermediate Similarity	0.8382	NPC281540
Intermediate Similarity	0.8382	NPC69149
Intermediate Similarity	0.8382	NPC118937
Intermediate Similarity	0.8378	NPC108840
Intermediate Similarity	0.8356	NPC477930
Intermediate Similarity	0.8354	NPC292553
Intermediate Similarity	0.8354	NPC76518
Intermediate Similarity	0.8333	NPC469940
Intermediate Similarity	0.831	NPC64466
Intermediate Similarity	0.831	NPC474962
Intermediate Similarity	0.831	NPC196197
Intermediate Similarity	0.8289	NPC245029
Intermediate Similarity	0.8289	NPC31302
Intermediate Similarity	0.8289	NPC201459
Intermediate Similarity	0.8289	NPC52951
Intermediate Similarity	0.8286	NPC475884
Intermediate Similarity	0.8286	NPC48079
Intermediate Similarity	0.8286	NPC473230
Intermediate Similarity	0.8267	NPC180199
Intermediate Similarity	0.8267	NPC477919
Intermediate Similarity	0.8267	NPC477918
Intermediate Similarity	0.8267	NPC472746
Intermediate Similarity	0.8261	NPC473276
Intermediate Similarity	0.8261	NPC41577
Intermediate Similarity	0.8261	NPC474380
Intermediate Similarity	0.825	NPC476726
Intermediate Similarity	0.825	NPC476727
Intermediate Similarity	0.825	NPC80700
Intermediate Similarity	0.825	NPC472738
Intermediate Similarity	0.8228	NPC74595
Intermediate Similarity	0.8228	NPC264665
Intermediate Similarity	0.8228	NPC319909
Intermediate Similarity	0.8219	NPC474123
Intermediate Similarity	0.8205	NPC145143
Intermediate Similarity	0.8205	NPC477858
Intermediate Similarity	0.8182	NPC476735
Intermediate Similarity	0.8169	NPC472741
Intermediate Similarity	0.8158	NPC26029
Intermediate Similarity	0.8158	NPC199965
Intermediate Similarity	0.8158	NPC478128
Intermediate Similarity	0.8158	NPC476732
Intermediate Similarity	0.8148	NPC202937
Intermediate Similarity	0.8148	NPC57469
Intermediate Similarity	0.8148	NPC263802
Intermediate Similarity	0.8148	NPC4643
Intermediate Similarity	0.8143	NPC268736
Intermediate Similarity	0.8143	NPC477931
Intermediate Similarity	0.8143	NPC44122
Intermediate Similarity	0.8133	NPC477932
Intermediate Similarity	0.8133	NPC477933
Intermediate Similarity	0.8125	NPC294438
Intermediate Similarity	0.8125	NPC264317
Intermediate Similarity	0.8101	NPC268578
Intermediate Similarity	0.8101	NPC472744
Intermediate Similarity	0.8101	NPC292458
Intermediate Similarity	0.8101	NPC217559
Intermediate Similarity	0.8101	NPC471036
Intermediate Similarity	0.8101	NPC291320
Intermediate Similarity	0.8101	NPC163616
Intermediate Similarity	0.8082	NPC290058
Intermediate Similarity	0.8077	NPC77311
Intermediate Similarity	0.8077	NPC103754
Intermediate Similarity	0.8077	NPC474484
Intermediate Similarity	0.8077	NPC50658
Intermediate Similarity	0.8056	NPC254037
Intermediate Similarity	0.8056	NPC477820
Intermediate Similarity	0.8056	NPC470830
Intermediate Similarity	0.8056	NPC66407
Intermediate Similarity	0.8056	NPC107919
Intermediate Similarity	0.8056	NPC241085
Intermediate Similarity	0.8056	NPC299948
Intermediate Similarity	0.8056	NPC129829
Intermediate Similarity	0.8052	NPC472310
Intermediate Similarity	0.8049	NPC474719
Intermediate Similarity	0.8049	NPC472739
Intermediate Similarity	0.8049	NPC193360
Intermediate Similarity	0.8028	NPC478180
Intermediate Similarity	0.8028	NPC474221
Intermediate Similarity	0.8028	NPC130459
Intermediate Similarity	0.8026	NPC474404
Intermediate Similarity	0.8026	NPC106078
Intermediate Similarity	0.8025	NPC12774
Intermediate Similarity	0.8025	NPC269396
Intermediate Similarity	0.8025	NPC2783
Intermediate Similarity	0.8025	NPC302111
Intermediate Similarity	0.8025	NPC98236
Intermediate Similarity	0.8025	NPC472272
Intermediate Similarity	0.8	NPC221758
Intermediate Similarity	0.8	NPC477934
Intermediate Similarity	0.8	NPC146683
Intermediate Similarity	0.8	NPC59453

Drug Structure

NPD4808 OpenBabel08211705272D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.7958 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6817 -0.9709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6826 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3657 1.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5240 0.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 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 -2.5243 1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3311 3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 1 0 0 0 15 23 1 1 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	31402
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.26
ALogP	0.3247
MLogP	3.55
XLogP	6.098
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	1