NPASS drugs

Drug Information

Drug ID:	NPD3621
Drug Name:
Molecular Formula:	C19H27FO
Canonical SMILES:	F[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2
Standard InCHI:	InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
Standard InCHIKey:	VHZXNQKVFDBFIK-NBBHSKLNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3621

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	119
0.1-0.2	1339
0.2-0.3	7813
0.3-0.4	10733
0.4-0.5	5120
0.5-0.6	3776
0.6-0.7	1601
0.7-0.8	310
0.8-0.85	47
0.85-0.9	19
0.9-0.95	13
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	NPC20610
High Similarity	0.9375	NPC323005
High Similarity	0.9242	NPC182815
High Similarity	0.9242	NPC139397
High Similarity	0.9104	NPC251929
High Similarity	0.9104	NPC2634
High Similarity	0.9104	NPC159577
High Similarity	0.9104	NPC307176
High Similarity	0.9104	NPC282593
High Similarity	0.9104	NPC260040
High Similarity	0.9104	NPC35734
High Similarity	0.9104	NPC265782
High Similarity	0.9062	NPC469662
High Similarity	0.8971	NPC54123
High Similarity	0.8971	NPC470078
High Similarity	0.8971	NPC115023
High Similarity	0.8906	NPC197238
High Similarity	0.8906	NPC202118
High Similarity	0.8841	NPC474228
High Similarity	0.8841	NPC251705
High Similarity	0.8841	NPC303613
High Similarity	0.8824	NPC477856
High Similarity	0.8824	NPC214770
High Similarity	0.8696	NPC234707
High Similarity	0.8592	NPC293803
High Similarity	0.8571	NPC470044
High Similarity	0.8571	NPC470045
High Similarity	0.8551	NPC40574
High Similarity	0.8529	NPC142754
High Similarity	0.8529	NPC82477
High Similarity	0.8529	NPC39157
High Similarity	0.8529	NPC296697
Intermediate Similarity	0.8472	NPC69408
Intermediate Similarity	0.8451	NPC309852
Intermediate Similarity	0.8451	NPC255021
Intermediate Similarity	0.8429	NPC305501
Intermediate Similarity	0.8406	NPC286814
Intermediate Similarity	0.8382	NPC220210
Intermediate Similarity	0.8382	NPC20181
Intermediate Similarity	0.8333	NPC473171
Intermediate Similarity	0.8308	NPC127582
Intermediate Similarity	0.8261	NPC188292
Intermediate Similarity	0.8261	NPC260474
Intermediate Similarity	0.8261	NPC310992
Intermediate Similarity	0.8243	NPC470052
Intermediate Similarity	0.8243	NPC82635
Intermediate Similarity	0.8235	NPC107704
Intermediate Similarity	0.8235	NPC92327
Intermediate Similarity	0.8235	NPC43300
Intermediate Similarity	0.8235	NPC168824
Intermediate Similarity	0.8235	NPC189917
Intermediate Similarity	0.8235	NPC39462
Intermediate Similarity	0.8235	NPC96812
Intermediate Similarity	0.8209	NPC475124
Intermediate Similarity	0.8209	NPC212210
Intermediate Similarity	0.8209	NPC285371
Intermediate Similarity	0.8194	NPC474796
Intermediate Similarity	0.8194	NPC474797
Intermediate Similarity	0.8194	NPC329866
Intermediate Similarity	0.8182	NPC60565
Intermediate Similarity	0.8182	NPC213152
Intermediate Similarity	0.8169	NPC190035
Intermediate Similarity	0.8154	NPC276764
Intermediate Similarity	0.8154	NPC472304
Intermediate Similarity	0.8125	NPC49575
Intermediate Similarity	0.8125	NPC267626
Intermediate Similarity	0.8125	NPC55004
Intermediate Similarity	0.8125	NPC230823
Intermediate Similarity	0.8116	NPC176107
Intermediate Similarity	0.8108	NPC91665
Intermediate Similarity	0.8082	NPC255650
Intermediate Similarity	0.806	NPC165695
Intermediate Similarity	0.8056	NPC474488
Intermediate Similarity	0.8026	NPC474509
Intermediate Similarity	0.8	NPC27610
Intermediate Similarity	0.8	NPC266295
Intermediate Similarity	0.8	NPC94991
Intermediate Similarity	0.8	NPC87141
Intermediate Similarity	0.8	NPC56905
Intermediate Similarity	0.7973	NPC469793
Intermediate Similarity	0.7973	NPC469796
Intermediate Similarity	0.7922	NPC147066
Intermediate Similarity	0.7917	NPC225467
Intermediate Similarity	0.7917	NPC223187
Intermediate Similarity	0.7917	NPC5701
Intermediate Similarity	0.7917	NPC181204
Intermediate Similarity	0.7895	NPC90965
Intermediate Similarity	0.7895	NPC215843
Intermediate Similarity	0.7895	NPC170793
Intermediate Similarity	0.7887	NPC256846
Intermediate Similarity	0.7887	NPC477857
Intermediate Similarity	0.7879	NPC259261
Intermediate Similarity	0.7867	NPC470557
Intermediate Similarity	0.7857	NPC475523
Intermediate Similarity	0.7857	NPC193770
Intermediate Similarity	0.7826	NPC251118
Intermediate Similarity	0.7821	NPC328351
Intermediate Similarity	0.7821	NPC193347
Intermediate Similarity	0.7821	NPC472239
Intermediate Similarity	0.7821	NPC151519
Intermediate Similarity	0.7821	NPC320514
Intermediate Similarity	0.7812	NPC200258
Intermediate Similarity	0.7794	NPC472306
Intermediate Similarity	0.7792	NPC472478
Intermediate Similarity	0.7763	NPC469996
Intermediate Similarity	0.7761	NPC25853
Intermediate Similarity	0.7746	NPC155198
Intermediate Similarity	0.7727	NPC30215
Intermediate Similarity	0.7722	NPC21667
Intermediate Similarity	0.7722	NPC470047
Intermediate Similarity	0.7722	NPC470046
Intermediate Similarity	0.7714	NPC176171
Intermediate Similarity	0.7692	NPC201912
Intermediate Similarity	0.7692	NPC38350
Intermediate Similarity	0.7692	NPC4166
Intermediate Similarity	0.7681	NPC6697
Intermediate Similarity	0.7662	NPC477371
Intermediate Similarity	0.7632	NPC472300
Intermediate Similarity	0.7625	NPC237712
Intermediate Similarity	0.7625	NPC58841
Intermediate Similarity	0.7625	NPC25833
Intermediate Similarity	0.7625	NPC161423
Intermediate Similarity	0.7625	NPC85774
Intermediate Similarity	0.7625	NPC227064
Intermediate Similarity	0.7625	NPC82902
Intermediate Similarity	0.7625	NPC329043
Intermediate Similarity	0.7625	NPC214043
Intermediate Similarity	0.7625	NPC221758
Intermediate Similarity	0.7625	NPC59453
Intermediate Similarity	0.7625	NPC321187
Intermediate Similarity	0.7625	NPC144258
Intermediate Similarity	0.7595	NPC311092
Intermediate Similarity	0.7595	NPC142253
Intermediate Similarity	0.7595	NPC472867
Intermediate Similarity	0.7595	NPC3511
Intermediate Similarity	0.7595	NPC260956
Intermediate Similarity	0.7576	NPC115385
Intermediate Similarity	0.7571	NPC268039
Intermediate Similarity	0.7568	NPC180015
Intermediate Similarity	0.7568	NPC56747
Intermediate Similarity	0.7568	NPC109576
Intermediate Similarity	0.7568	NPC130016
Intermediate Similarity	0.7536	NPC288253
Intermediate Similarity	0.7536	NPC32285
Intermediate Similarity	0.7532	NPC115515
Intermediate Similarity	0.7531	NPC469948
Intermediate Similarity	0.7531	NPC470223
Intermediate Similarity	0.7531	NPC474218
Intermediate Similarity	0.7531	NPC323765
Intermediate Similarity	0.7531	NPC29447
Intermediate Similarity	0.7531	NPC471224
Intermediate Similarity	0.75	NPC270042
Intermediate Similarity	0.75	NPC83569
Intermediate Similarity	0.75	NPC41539
Intermediate Similarity	0.75	NPC474463
Intermediate Similarity	0.75	NPC69279
Intermediate Similarity	0.75	NPC1254
Intermediate Similarity	0.7468	NPC477372
Intermediate Similarity	0.7467	NPC211641
Intermediate Similarity	0.7467	NPC476046
Intermediate Similarity	0.7467	NPC128346
Intermediate Similarity	0.7467	NPC241854
Intermediate Similarity	0.7467	NPC159497
Intermediate Similarity	0.7467	NPC219232
Intermediate Similarity	0.7467	NPC251970
Intermediate Similarity	0.7463	NPC170799
Intermediate Similarity	0.7463	NPC60772
Intermediate Similarity	0.7463	NPC308108
Intermediate Similarity	0.746	NPC236623
Intermediate Similarity	0.7439	NPC470051
Intermediate Similarity	0.7439	NPC145879
Intermediate Similarity	0.7439	NPC474778
Intermediate Similarity	0.7439	NPC327115
Intermediate Similarity	0.7439	NPC51014
Intermediate Similarity	0.7439	NPC474732
Intermediate Similarity	0.7439	NPC31564
Intermediate Similarity	0.7439	NPC469994
Intermediate Similarity	0.7439	NPC195640
Intermediate Similarity	0.7439	NPC470050
Intermediate Similarity	0.7439	NPC20688
Intermediate Similarity	0.7439	NPC474733
Intermediate Similarity	0.7436	NPC472490
Intermediate Similarity	0.7432	NPC133253
Intermediate Similarity	0.7432	NPC474562
Intermediate Similarity	0.7429	NPC473902
Intermediate Similarity	0.7407	NPC181743
Intermediate Similarity	0.7407	NPC472480
Intermediate Similarity	0.7407	NPC16287
Intermediate Similarity	0.7407	NPC178025
Intermediate Similarity	0.7407	NPC87552
Intermediate Similarity	0.7407	NPC473246
Intermediate Similarity	0.7403	NPC165711
Intermediate Similarity	0.7391	NPC475795
Intermediate Similarity	0.7385	NPC53245
Intermediate Similarity	0.7385	NPC288296
Intermediate Similarity	0.7375	NPC327969
Intermediate Similarity	0.7375	NPC240302
Intermediate Similarity	0.7375	NPC469799
Intermediate Similarity	0.7375	NPC469806
Intermediate Similarity	0.7375	NPC100297

Drug Structure

NPD3621 OpenBabel08211703112D 21 24 0 0 1 0 0 0 0 0999 V2000 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 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 -2.5366 0.4990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 7 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB012850
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	133967
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.20
ALogP	0.6855
MLogP	3.33
XLogP	5.26
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	17.07
RO5 Violation	1