NPASS drugs

Drug Information

Drug ID:	NPD4758
Drug Name:	CCD-3693
Molecular Formula:	C21H31F3O2
Canonical SMILES:	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@H]1CC[C@](C2)(O)C(F)(F)F
Standard InCHI:	InChI=1S/C21H31F3O2/c1-12(25)17-5-6-18-16-4-3-13-11-20(26,21(22,23)24)10-8-14(13)15(16)7-9-19(17,18)2/h13-18,26H,3-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
Standard InCHIKey:	ILXTYBLMPFRGAC-ZYXUFUNZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4758

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	171
0.1-0.2	2106
0.2-0.3	10545
0.3-0.4	8507
0.4-0.5	4540
0.5-0.6	3445
0.6-0.7	1314
0.7-0.8	219
0.8-0.85	33
0.85-0.9	10
0.9-0.95	0
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	0.8696	NPC473225
High Similarity	0.8592	NPC151018
High Similarity	0.8592	NPC58057
High Similarity	0.8592	NPC156277
High Similarity	0.8592	NPC320549
High Similarity	0.8571	NPC131892
High Similarity	0.8571	NPC6120
High Similarity	0.8571	NPC327728
High Similarity	0.8571	NPC213178
High Similarity	0.8571	NPC196197
Intermediate Similarity	0.8472	NPC232112
Intermediate Similarity	0.8356	NPC254340
Intermediate Similarity	0.8333	NPC89310
Intermediate Similarity	0.8267	NPC23884
Intermediate Similarity	0.8267	NPC475031
Intermediate Similarity	0.8243	NPC174964
Intermediate Similarity	0.8243	NPC195155
Intermediate Similarity	0.8243	NPC273366
Intermediate Similarity	0.8243	NPC97534
Intermediate Similarity	0.8194	NPC108131
Intermediate Similarity	0.8143	NPC268736
Intermediate Similarity	0.8143	NPC477931
Intermediate Similarity	0.8143	NPC42060
Intermediate Similarity	0.8133	NPC472487
Intermediate Similarity	0.8133	NPC475742
Intermediate Similarity	0.8133	NPC5767
Intermediate Similarity	0.8133	NPC472486
Intermediate Similarity	0.8108	NPC472854
Intermediate Similarity	0.8108	NPC167702
Intermediate Similarity	0.8108	NPC133922
Intermediate Similarity	0.8108	NPC280026
Intermediate Similarity	0.8082	NPC473267
Intermediate Similarity	0.8056	NPC324607
Intermediate Similarity	0.8056	NPC474962
Intermediate Similarity	0.8056	NPC321732
Intermediate Similarity	0.8028	NPC478180
Intermediate Similarity	0.8028	NPC474221
Intermediate Similarity	0.8028	NPC130459
Intermediate Similarity	0.8026	NPC221420
Intermediate Similarity	0.8	NPC125767
Intermediate Similarity	0.8	NPC159789
Intermediate Similarity	0.8	NPC21220
Intermediate Similarity	0.8	NPC212733
Intermediate Similarity	0.7973	NPC310766
Intermediate Similarity	0.7945	NPC476731
Intermediate Similarity	0.7922	NPC185465
Intermediate Similarity	0.7895	NPC4209
Intermediate Similarity	0.7857	NPC128608
Intermediate Similarity	0.7838	NPC126642
Intermediate Similarity	0.7838	NPC472309
Intermediate Similarity	0.7838	NPC247195
Intermediate Similarity	0.7821	NPC320144
Intermediate Similarity	0.7808	NPC64466
Intermediate Similarity	0.7808	NPC319671
Intermediate Similarity	0.7808	NPC476734
Intermediate Similarity	0.7808	NPC252032
Intermediate Similarity	0.7808	NPC469941
Intermediate Similarity	0.7792	NPC143133
Intermediate Similarity	0.7792	NPC264602
Intermediate Similarity	0.7792	NPC207010
Intermediate Similarity	0.7792	NPC317913
Intermediate Similarity	0.7792	NPC298168
Intermediate Similarity	0.7763	NPC72444
Intermediate Similarity	0.7763	NPC472311
Intermediate Similarity	0.7763	NPC24014
Intermediate Similarity	0.7763	NPC27349
Intermediate Similarity	0.775	NPC317066
Intermediate Similarity	0.775	NPC328007
Intermediate Similarity	0.7746	NPC230047
Intermediate Similarity	0.7746	NPC19311
Intermediate Similarity	0.7733	NPC81759
Intermediate Similarity	0.7722	NPC470609
Intermediate Similarity	0.7703	NPC477929
Intermediate Similarity	0.7703	NPC477850
Intermediate Similarity	0.7692	NPC34046
Intermediate Similarity	0.7692	NPC80089
Intermediate Similarity	0.7692	NPC329117
Intermediate Similarity	0.7692	NPC171426
Intermediate Similarity	0.7692	NPC224802
Intermediate Similarity	0.7692	NPC324700
Intermediate Similarity	0.7671	NPC475977
Intermediate Similarity	0.7654	NPC327451
Intermediate Similarity	0.7632	NPC38426
Intermediate Similarity	0.7632	NPC162164
Intermediate Similarity	0.7625	NPC469745
Intermediate Similarity	0.7625	NPC12933
Intermediate Similarity	0.7625	NPC58631
Intermediate Similarity	0.7612	NPC143597
Intermediate Similarity	0.7612	NPC151464
Intermediate Similarity	0.76	NPC469940
Intermediate Similarity	0.76	NPC197701
Intermediate Similarity	0.7595	NPC215843
Intermediate Similarity	0.7595	NPC245029
Intermediate Similarity	0.7595	NPC80891
Intermediate Similarity	0.7595	NPC201276
Intermediate Similarity	0.7595	NPC31302
Intermediate Similarity	0.7576	NPC288296
Intermediate Similarity	0.7576	NPC53245
Intermediate Similarity	0.7564	NPC477919
Intermediate Similarity	0.7564	NPC474404
Intermediate Similarity	0.7564	NPC180199
Intermediate Similarity	0.7564	NPC477918
Intermediate Similarity	0.7564	NPC66105
Intermediate Similarity	0.7561	NPC474996
Intermediate Similarity	0.7561	NPC50438
Intermediate Similarity	0.7534	NPC41542
Intermediate Similarity	0.7531	NPC61107
Intermediate Similarity	0.7531	NPC30583
Intermediate Similarity	0.7531	NPC268040
Intermediate Similarity	0.7531	NPC289486
Intermediate Similarity	0.75	NPC477851
Intermediate Similarity	0.75	NPC472853
Intermediate Similarity	0.75	NPC282905
Intermediate Similarity	0.75	NPC474123
Intermediate Similarity	0.75	NPC477229
Intermediate Similarity	0.75	NPC68426
Intermediate Similarity	0.75	NPC261616
Intermediate Similarity	0.7468	NPC476732
Intermediate Similarity	0.7468	NPC199965
Intermediate Similarity	0.7465	NPC114891
Intermediate Similarity	0.7463	NPC184819
Intermediate Similarity	0.7439	NPC472743
Intermediate Similarity	0.7439	NPC475726
Intermediate Similarity	0.7432	NPC281203
Intermediate Similarity	0.7432	NPC2568
Intermediate Similarity	0.7432	NPC260319
Intermediate Similarity	0.7432	NPC474954
Intermediate Similarity	0.7432	NPC469724
Intermediate Similarity	0.7432	NPC103647
Intermediate Similarity	0.7432	NPC470956
Intermediate Similarity	0.7432	NPC100917
Intermediate Similarity	0.7432	NPC180777
Intermediate Similarity	0.7432	NPC31187
Intermediate Similarity	0.7407	NPC164210
Intermediate Similarity	0.7407	NPC77311
Intermediate Similarity	0.7403	NPC168511
Intermediate Similarity	0.7403	NPC130011
Intermediate Similarity	0.7403	NPC159325
Intermediate Similarity	0.7403	NPC477930
Intermediate Similarity	0.7391	NPC162685
Intermediate Similarity	0.7381	NPC80700
Intermediate Similarity	0.7381	NPC476726
Intermediate Similarity	0.7381	NPC476727
Intermediate Similarity	0.7375	NPC201459
Intermediate Similarity	0.7375	NPC52951
Intermediate Similarity	0.7375	NPC192744
Intermediate Similarity	0.7353	NPC474105
Intermediate Similarity	0.7349	NPC319909
Intermediate Similarity	0.7349	NPC474233
Intermediate Similarity	0.7349	NPC474482
Intermediate Similarity	0.7349	NPC471044
Intermediate Similarity	0.7349	NPC475745
Intermediate Similarity	0.7349	NPC473336
Intermediate Similarity	0.7342	NPC112463
Intermediate Similarity	0.7342	NPC212661
Intermediate Similarity	0.7342	NPC106078
Intermediate Similarity	0.7342	NPC471035
Intermediate Similarity	0.7324	NPC148174
Intermediate Similarity	0.7324	NPC218585
Intermediate Similarity	0.7324	NPC71460
Intermediate Similarity	0.7317	NPC145143
Intermediate Similarity	0.7317	NPC121121
Intermediate Similarity	0.7308	NPC267753
Intermediate Similarity	0.7308	NPC477934
Intermediate Similarity	0.7297	NPC472984
Intermediate Similarity	0.7297	NPC48079
Intermediate Similarity	0.7294	NPC263802
Intermediate Similarity	0.7294	NPC202937
Intermediate Similarity	0.7286	NPC95958
Intermediate Similarity	0.7284	NPC164999
Intermediate Similarity	0.7273	NPC330659
Intermediate Similarity	0.7273	NPC244708
Intermediate Similarity	0.7273	NPC161187
Intermediate Similarity	0.7262	NPC76518
Intermediate Similarity	0.7262	NPC292553
Intermediate Similarity	0.726	NPC469791
Intermediate Similarity	0.725	NPC478128
Intermediate Similarity	0.7237	NPC163020
Intermediate Similarity	0.7229	NPC471036
Intermediate Similarity	0.7229	NPC217559
Intermediate Similarity	0.7229	NPC291320
Intermediate Similarity	0.7229	NPC472744
Intermediate Similarity	0.7229	NPC292458
Intermediate Similarity	0.7229	NPC472492
Intermediate Similarity	0.7229	NPC268578
Intermediate Similarity	0.7215	NPC477932
Intermediate Similarity	0.7215	NPC246445
Intermediate Similarity	0.7215	NPC108840
Intermediate Similarity	0.7215	NPC104806
Intermediate Similarity	0.7215	NPC477933
Intermediate Similarity	0.7209	NPC193360
Intermediate Similarity	0.72	NPC472741
Intermediate Similarity	0.7195	NPC50658
Intermediate Similarity	0.7195	NPC103754
Intermediate Similarity	0.7195	NPC474484
Intermediate Similarity	0.7176	NPC472738
Intermediate Similarity	0.7176	NPC472272
Intermediate Similarity	0.7176	NPC476730
Intermediate Similarity	0.7162	NPC84562
Intermediate Similarity	0.7162	NPC103734

Drug Structure

NPD4758 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 0.2727 -2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.4372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5347 1.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 0.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8452 1.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8449 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9748 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 -4.2233 2.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0677 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 3.6482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 2.7209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 3.5765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 1.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 1.0214 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 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 3 1 1 0 0 0 13 14 1 0 0 0 0 14 8 1 1 0 0 0 14 15 1 0 0 0 0 15 7 1 6 0 0 0 15 16 1 0 0 0 0 16 4 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 6 0 0 0 18 19 1 6 0 0 0 19 2 1 6 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001182
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.23
ALogP	0.8818
MLogP	3.22
XLogP	6.911
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	1