NPASS drugs

Drug Information

Drug ID:	NPD3171
Drug Name:
Molecular Formula:	C18H30O2
Canonical SMILES:	OCC[C@@H]1CC[C@@H]2[C@@H](C1)CC[C@]1([C@H]2CC[C@@H]1C(=O)C)C
Standard InCHI:	InChI=1S/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16+,17-,18+/m0/s1
Standard InCHIKey:	OOTXTVKIKCULJJ-UIGZQWRCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3171

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	138
0.1-0.2	1698
0.2-0.3	9324
0.3-0.4	8901
0.4-0.5	4392
0.5-0.6	3907
0.6-0.7	1997
0.7-0.8	436
0.8-0.85	58
0.85-0.9	28
0.9-0.95	11
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	0.9091	NPC151018
High Similarity	0.9091	NPC156277
High Similarity	0.9091	NPC320549
High Similarity	0.9091	NPC58057
High Similarity	0.9091	NPC473267
High Similarity	0.9077	NPC324607
High Similarity	0.9077	NPC321732
High Similarity	0.9077	NPC6120
High Similarity	0.9077	NPC213178
High Similarity	0.9077	NPC131892
High Similarity	0.9077	NPC327728
High Similarity	0.8955	NPC232112
High Similarity	0.8955	NPC310766
High Similarity	0.8939	NPC476731
High Similarity	0.8824	NPC254340
High Similarity	0.8824	NPC472854
High Similarity	0.8806	NPC89310
High Similarity	0.8788	NPC476734
High Similarity	0.8788	NPC469941
High Similarity	0.8788	NPC252032
High Similarity	0.8788	NPC319671
High Similarity	0.8696	NPC125767
High Similarity	0.8696	NPC472311
High Similarity	0.8696	NPC97534
High Similarity	0.8696	NPC174964
High Similarity	0.8696	NPC195155
High Similarity	0.8696	NPC21220
High Similarity	0.8696	NPC273366
High Similarity	0.8657	NPC477850
High Similarity	0.8657	NPC477929
High Similarity	0.8636	NPC473225
High Similarity	0.8571	NPC5767
High Similarity	0.8571	NPC472486
High Similarity	0.8571	NPC472487
High Similarity	0.8571	NPC475742
High Similarity	0.8551	NPC280026
High Similarity	0.8551	NPC167702
High Similarity	0.8551	NPC133922
High Similarity	0.8507	NPC64466
Intermediate Similarity	0.8451	NPC264602
Intermediate Similarity	0.8451	NPC221420
Intermediate Similarity	0.8451	NPC23884
Intermediate Similarity	0.8451	NPC475031
Intermediate Similarity	0.8429	NPC24014
Intermediate Similarity	0.8429	NPC212733
Intermediate Similarity	0.8429	NPC27349
Intermediate Similarity	0.8429	NPC159789
Intermediate Similarity	0.8382	NPC108131
Intermediate Similarity	0.8358	NPC103647
Intermediate Similarity	0.8358	NPC260319
Intermediate Similarity	0.8358	NPC2568
Intermediate Similarity	0.8358	NPC474954
Intermediate Similarity	0.8358	NPC180777
Intermediate Similarity	0.8333	NPC477931
Intermediate Similarity	0.8333	NPC268736
Intermediate Similarity	0.8333	NPC185465
Intermediate Similarity	0.8333	NPC42060
Intermediate Similarity	0.831	NPC4209
Intermediate Similarity	0.8308	NPC128608
Intermediate Similarity	0.8286	NPC477930
Intermediate Similarity	0.8261	NPC469940
Intermediate Similarity	0.8235	NPC196197
Intermediate Similarity	0.8235	NPC474962
Intermediate Similarity	0.8219	NPC320144
Intermediate Similarity	0.8219	NPC52951
Intermediate Similarity	0.8219	NPC201459
Intermediate Similarity	0.8209	NPC478180
Intermediate Similarity	0.8209	NPC474221
Intermediate Similarity	0.8209	NPC472984
Intermediate Similarity	0.8209	NPC130459
Intermediate Similarity	0.8194	NPC180199
Intermediate Similarity	0.8194	NPC477918
Intermediate Similarity	0.8194	NPC207010
Intermediate Similarity	0.8194	NPC317913
Intermediate Similarity	0.8194	NPC143133
Intermediate Similarity	0.8194	NPC106078
Intermediate Similarity	0.8194	NPC477919
Intermediate Similarity	0.8194	NPC298168
Intermediate Similarity	0.8108	NPC164999
Intermediate Similarity	0.8108	NPC470609
Intermediate Similarity	0.8095	NPC476735
Intermediate Similarity	0.8088	NPC478228
Intermediate Similarity	0.8082	NPC34046
Intermediate Similarity	0.8082	NPC224802
Intermediate Similarity	0.8082	NPC171426
Intermediate Similarity	0.8082	NPC324700
Intermediate Similarity	0.8082	NPC199965
Intermediate Similarity	0.8082	NPC80089
Intermediate Similarity	0.8082	NPC476732
Intermediate Similarity	0.8056	NPC477932
Intermediate Similarity	0.8056	NPC477933
Intermediate Similarity	0.8	NPC472309
Intermediate Similarity	0.8	NPC290058
Intermediate Similarity	0.8	NPC103754
Intermediate Similarity	0.8	NPC126642
Intermediate Similarity	0.8	NPC469745
Intermediate Similarity	0.8	NPC474484
Intermediate Similarity	0.7973	NPC80891
Intermediate Similarity	0.7973	NPC245029
Intermediate Similarity	0.7973	NPC31302
Intermediate Similarity	0.7973	NPC472310
Intermediate Similarity	0.7973	NPC201276
Intermediate Similarity	0.7945	NPC474404
Intermediate Similarity	0.7917	NPC132064
Intermediate Similarity	0.7917	NPC477934
Intermediate Similarity	0.791	NPC469791
Intermediate Similarity	0.7895	NPC289486
Intermediate Similarity	0.7895	NPC317066
Intermediate Similarity	0.7895	NPC477858
Intermediate Similarity	0.7895	NPC145143
Intermediate Similarity	0.7895	NPC30583
Intermediate Similarity	0.7895	NPC61107
Intermediate Similarity	0.7895	NPC328007
Intermediate Similarity	0.7887	NPC474123
Intermediate Similarity	0.7887	NPC282905
Intermediate Similarity	0.7887	NPC81759
Intermediate Similarity	0.7887	NPC477229
Intermediate Similarity	0.7887	NPC68426
Intermediate Similarity	0.7879	NPC114891
Intermediate Similarity	0.7867	NPC472853
Intermediate Similarity	0.7867	NPC477851
Intermediate Similarity	0.7838	NPC329117
Intermediate Similarity	0.7792	NPC472744
Intermediate Similarity	0.7792	NPC217559
Intermediate Similarity	0.7792	NPC292458
Intermediate Similarity	0.7792	NPC475726
Intermediate Similarity	0.7792	NPC268578
Intermediate Similarity	0.7792	NPC327451
Intermediate Similarity	0.7792	NPC175410
Intermediate Similarity	0.7792	NPC163616
Intermediate Similarity	0.7792	NPC472743
Intermediate Similarity	0.7778	NPC143597
Intermediate Similarity	0.7778	NPC168511
Intermediate Similarity	0.7778	NPC151464
Intermediate Similarity	0.7778	NPC159325
Intermediate Similarity	0.7778	NPC130011
Intermediate Similarity	0.7763	NPC58631
Intermediate Similarity	0.7763	NPC12933
Intermediate Similarity	0.7763	NPC77311
Intermediate Similarity	0.7742	NPC288296
Intermediate Similarity	0.7742	NPC53245
Intermediate Similarity	0.7727	NPC71460
Intermediate Similarity	0.7727	NPC148174
Intermediate Similarity	0.7727	NPC218585
Intermediate Similarity	0.7714	NPC475952
Intermediate Similarity	0.7703	NPC169389
Intermediate Similarity	0.7692	NPC475745
Intermediate Similarity	0.7692	NPC221758
Intermediate Similarity	0.7692	NPC50438
Intermediate Similarity	0.7692	NPC474233
Intermediate Similarity	0.7692	NPC214043
Intermediate Similarity	0.7692	NPC474996
Intermediate Similarity	0.7692	NPC237712
Intermediate Similarity	0.7692	NPC82902
Intermediate Similarity	0.7692	NPC85774
Intermediate Similarity	0.7692	NPC471044
Intermediate Similarity	0.7692	NPC473336
Intermediate Similarity	0.7692	NPC59453
Intermediate Similarity	0.7692	NPC474482
Intermediate Similarity	0.7681	NPC41542
Intermediate Similarity	0.7671	NPC179858
Intermediate Similarity	0.7671	NPC267753
Intermediate Similarity	0.7662	NPC110780
Intermediate Similarity	0.7662	NPC151519
Intermediate Similarity	0.7662	NPC100366
Intermediate Similarity	0.7662	NPC242771
Intermediate Similarity	0.7662	NPC164289
Intermediate Similarity	0.7662	NPC268040
Intermediate Similarity	0.7662	NPC477935
Intermediate Similarity	0.7662	NPC311642
Intermediate Similarity	0.7662	NPC121121
Intermediate Similarity	0.7662	NPC46881
Intermediate Similarity	0.7647	NPC190827
Intermediate Similarity	0.7647	NPC472946
Intermediate Similarity	0.7647	NPC230047
Intermediate Similarity	0.7647	NPC475943
Intermediate Similarity	0.7647	NPC243469
Intermediate Similarity	0.7647	NPC19311
Intermediate Similarity	0.7632	NPC472478
Intermediate Similarity	0.7632	NPC261616
Intermediate Similarity	0.7619	NPC184819
Intermediate Similarity	0.7612	NPC249078
Intermediate Similarity	0.7612	NPC236099
Intermediate Similarity	0.7612	NPC209686
Intermediate Similarity	0.7595	NPC76518
Intermediate Similarity	0.7595	NPC201655
Intermediate Similarity	0.7595	NPC471224
Intermediate Similarity	0.7595	NPC474218
Intermediate Similarity	0.7595	NPC292553
Intermediate Similarity	0.7595	NPC469948
Intermediate Similarity	0.7571	NPC469724
Intermediate Similarity	0.7571	NPC31187
Intermediate Similarity	0.7571	NPC470956
Intermediate Similarity	0.7571	NPC100917
Intermediate Similarity	0.7571	NPC281203
Intermediate Similarity	0.7568	NPC20466
Intermediate Similarity	0.7568	NPC108840
Intermediate Similarity	0.7564	NPC472498
Intermediate Similarity	0.7564	NPC245866
Intermediate Similarity	0.7564	NPC291320

Drug Structure

NPD3171 OpenBabel08211702562D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 8 1 1 0 0 0 14 7 1 1 0 0 0 14 15 1 0 0 0 0 15 4 1 6 0 0 0 15 17 1 0 0 0 0 16 18 1 1 0 0 0 17 18 1 1 0 0 0 18 2 1 1 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014755
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126873
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.22
ALogP	-0.4129
MLogP	3.22
XLogP	5.075
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	1