NPASS drugs

Drug Information

Drug ID:	NPD7322
Drug Name:
Molecular Formula:	C29H43FO2
Canonical SMILES:	CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O
Standard InCHI:	InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
Standard InCHIKey:	LRLWXBHFPGSUOX-GJQYOBCGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7322

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	88
0.1-0.2	700
0.2-0.3	3252
0.3-0.4	10792
0.4-0.5	8148
0.5-0.6	5405
0.6-0.7	2102
0.7-0.8	362
0.8-0.85	33
0.85-0.9	8
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	0.8767	NPC9161
High Similarity	0.8767	NPC49422
High Similarity	0.8667	NPC329090
High Similarity	0.8667	NPC27395
High Similarity	0.863	NPC167272
High Similarity	0.863	NPC269877
High Similarity	0.8553	NPC319090
High Similarity	0.8553	NPC328104
Intermediate Similarity	0.8481	NPC324772
Intermediate Similarity	0.8442	NPC315261
Intermediate Similarity	0.8375	NPC264245
Intermediate Similarity	0.8375	NPC320525
Intermediate Similarity	0.8293	NPC238485
Intermediate Similarity	0.8272	NPC49964
Intermediate Similarity	0.825	NPC241290
Intermediate Similarity	0.825	NPC164840
Intermediate Similarity	0.825	NPC234193
Intermediate Similarity	0.825	NPC209944
Intermediate Similarity	0.8171	NPC320548
Intermediate Similarity	0.8171	NPC470384
Intermediate Similarity	0.8148	NPC47761
Intermediate Similarity	0.8125	NPC84694
Intermediate Similarity	0.8125	NPC28862
Intermediate Similarity	0.8125	NPC81306
Intermediate Similarity	0.8125	NPC109546
Intermediate Similarity	0.8125	NPC47982
Intermediate Similarity	0.8125	NPC143182
Intermediate Similarity	0.8082	NPC19569
Intermediate Similarity	0.8077	NPC69383
Intermediate Similarity	0.8077	NPC171148
Intermediate Similarity	0.8077	NPC313179
Intermediate Similarity	0.8072	NPC205845
Intermediate Similarity	0.8072	NPC474493
Intermediate Similarity	0.8072	NPC231310
Intermediate Similarity	0.8049	NPC296701
Intermediate Similarity	0.8049	NPC50964
Intermediate Similarity	0.8049	NPC218616
Intermediate Similarity	0.8	NPC307965
Intermediate Similarity	0.8	NPC18603
Intermediate Similarity	0.8	NPC474216
Intermediate Similarity	0.8	NPC76931
Intermediate Similarity	0.7976	NPC274448
Intermediate Similarity	0.7975	NPC247325
Intermediate Similarity	0.7975	NPC244488
Intermediate Similarity	0.7952	NPC475789
Intermediate Similarity	0.7952	NPC474634
Intermediate Similarity	0.7927	NPC23852
Intermediate Similarity	0.7927	NPC209620
Intermediate Similarity	0.7901	NPC30986
Intermediate Similarity	0.7901	NPC209430
Intermediate Similarity	0.7882	NPC261266
Intermediate Similarity	0.7875	NPC318495
Intermediate Similarity	0.7875	NPC91594
Intermediate Similarity	0.7875	NPC155986
Intermediate Similarity	0.7875	NPC198968
Intermediate Similarity	0.7867	NPC69649
Intermediate Similarity	0.7867	NPC68703
Intermediate Similarity	0.7831	NPC189972
Intermediate Similarity	0.7831	NPC87489
Intermediate Similarity	0.7831	NPC202389
Intermediate Similarity	0.7831	NPC101462
Intermediate Similarity	0.7821	NPC474743
Intermediate Similarity	0.7821	NPC68443
Intermediate Similarity	0.7821	NPC130665
Intermediate Similarity	0.7792	NPC34834
Intermediate Similarity	0.7792	NPC189745
Intermediate Similarity	0.7791	NPC149224
Intermediate Similarity	0.7778	NPC11908
Intermediate Similarity	0.7778	NPC473943
Intermediate Similarity	0.7778	NPC167891
Intermediate Similarity	0.7778	NPC83351
Intermediate Similarity	0.7778	NPC471081
Intermediate Similarity	0.7765	NPC157257
Intermediate Similarity	0.7763	NPC224532
Intermediate Similarity	0.775	NPC321016
Intermediate Similarity	0.775	NPC265588
Intermediate Similarity	0.775	NPC321381
Intermediate Similarity	0.775	NPC113733
Intermediate Similarity	0.775	NPC107059
Intermediate Similarity	0.7738	NPC317458
Intermediate Similarity	0.7738	NPC82623
Intermediate Similarity	0.7733	NPC476406
Intermediate Similarity	0.7733	NPC149680
Intermediate Similarity	0.7722	NPC306727
Intermediate Similarity	0.7722	NPC201048
Intermediate Similarity	0.7722	NPC476366
Intermediate Similarity	0.7711	NPC474759
Intermediate Similarity	0.7711	NPC474731
Intermediate Similarity	0.7711	NPC474683
Intermediate Similarity	0.7711	NPC82986
Intermediate Similarity	0.7711	NPC474752
Intermediate Similarity	0.7711	NPC7505
Intermediate Similarity	0.7703	NPC110241
Intermediate Similarity	0.7692	NPC242001
Intermediate Similarity	0.7683	NPC328714
Intermediate Similarity	0.7674	NPC293287
Intermediate Similarity	0.7674	NPC6391
Intermediate Similarity	0.7674	NPC152808
Intermediate Similarity	0.7671	NPC210346
Intermediate Similarity	0.7662	NPC90115
Intermediate Similarity	0.7662	NPC9942
Intermediate Similarity	0.7662	NPC217570
Intermediate Similarity	0.7654	NPC470711
Intermediate Similarity	0.7654	NPC470758
Intermediate Similarity	0.7647	NPC185568
Intermediate Similarity	0.7647	NPC474047
Intermediate Similarity	0.7647	NPC470077
Intermediate Similarity	0.7632	NPC114651
Intermediate Similarity	0.7625	NPC230301
Intermediate Similarity	0.7625	NPC288035
Intermediate Similarity	0.7625	NPC60818
Intermediate Similarity	0.7625	NPC304309
Intermediate Similarity	0.7625	NPC162742
Intermediate Similarity	0.7625	NPC134847
Intermediate Similarity	0.7625	NPC285893
Intermediate Similarity	0.7625	NPC32832
Intermediate Similarity	0.7625	NPC23231
Intermediate Similarity	0.7625	NPC28657
Intermediate Similarity	0.7625	NPC471468
Intermediate Similarity	0.7625	NPC22105
Intermediate Similarity	0.7625	NPC136188
Intermediate Similarity	0.76	NPC308844
Intermediate Similarity	0.7595	NPC471799
Intermediate Similarity	0.7595	NPC474140
Intermediate Similarity	0.759	NPC96362
Intermediate Similarity	0.7564	NPC145498
Intermediate Similarity	0.7561	NPC87604
Intermediate Similarity	0.7561	NPC318136
Intermediate Similarity	0.7561	NPC477522
Intermediate Similarity	0.7561	NPC476314
Intermediate Similarity	0.7561	NPC285761
Intermediate Similarity	0.7561	NPC477514
Intermediate Similarity	0.7558	NPC470360
Intermediate Similarity	0.7558	NPC318390
Intermediate Similarity	0.7558	NPC266511
Intermediate Similarity	0.7556	NPC310013
Intermediate Similarity	0.7532	NPC160209
Intermediate Similarity	0.7531	NPC471658
Intermediate Similarity	0.7531	NPC310643
Intermediate Similarity	0.7531	NPC129165
Intermediate Similarity	0.7531	NPC240604
Intermediate Similarity	0.7531	NPC470749
Intermediate Similarity	0.7531	NPC134330
Intermediate Similarity	0.7531	NPC300324
Intermediate Similarity	0.7531	NPC253190
Intermediate Similarity	0.7529	NPC470558
Intermediate Similarity	0.7529	NPC134481
Intermediate Similarity	0.7528	NPC11216
Intermediate Similarity	0.7528	NPC295668
Intermediate Similarity	0.7528	NPC329596
Intermediate Similarity	0.7528	NPC3345
Intermediate Similarity	0.7528	NPC80561
Intermediate Similarity	0.7528	NPC291484
Intermediate Similarity	0.7528	NPC204188
Intermediate Similarity	0.75	NPC249423
Intermediate Similarity	0.75	NPC133588
Intermediate Similarity	0.75	NPC250977
Intermediate Similarity	0.75	NPC469534
Intermediate Similarity	0.75	NPC243342
Intermediate Similarity	0.75	NPC477138
Intermediate Similarity	0.75	NPC476646
Intermediate Similarity	0.75	NPC469593
Intermediate Similarity	0.75	NPC471797
Intermediate Similarity	0.75	NPC474668
Intermediate Similarity	0.75	NPC469533
Intermediate Similarity	0.7471	NPC299068
Intermediate Similarity	0.747	NPC273410
Intermediate Similarity	0.747	NPC472463
Intermediate Similarity	0.747	NPC80530
Intermediate Similarity	0.7468	NPC471662
Intermediate Similarity	0.7468	NPC167706
Intermediate Similarity	0.7467	NPC309300
Intermediate Similarity	0.7444	NPC41554
Intermediate Similarity	0.7444	NPC97404
Intermediate Similarity	0.7439	NPC31037
Intermediate Similarity	0.7439	NPC34019
Intermediate Similarity	0.7436	NPC471560
Intermediate Similarity	0.7436	NPC473893
Intermediate Similarity	0.7432	NPC274704
Intermediate Similarity	0.7416	NPC2983
Intermediate Similarity	0.7416	NPC257485
Intermediate Similarity	0.7416	NPC470361
Intermediate Similarity	0.7412	NPC248886
Intermediate Similarity	0.7412	NPC201852
Intermediate Similarity	0.7412	NPC155521
Intermediate Similarity	0.7412	NPC470049
Intermediate Similarity	0.7407	NPC291503
Intermediate Similarity	0.7407	NPC257347
Intermediate Similarity	0.7407	NPC471723
Intermediate Similarity	0.7407	NPC141071
Intermediate Similarity	0.7403	NPC472253
Intermediate Similarity	0.7403	NPC472255
Intermediate Similarity	0.7403	NPC136813
Intermediate Similarity	0.7403	NPC45782
Intermediate Similarity	0.7403	NPC477791
Intermediate Similarity	0.7397	NPC122239
Intermediate Similarity	0.7397	NPC475931
Intermediate Similarity	0.7381	NPC13554
Intermediate Similarity	0.7381	NPC322313
Intermediate Similarity	0.7381	NPC102253

Drug Structure

NPD7322 OpenBabel08211711362D 34 36 0 0 1 0 0 0 0 0999 V2000 -5.8147 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 21 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 3 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 31 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 1 0 0 0 27 30 1 1 0 0 0 28 5 1 1 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005781
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11396600
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.32
ALogP	0.507
MLogP	4.32
XLogP	6.539
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	40.46
RO5 Violation	1