NPASS drugs

Drug Information

Drug ID:	NPD5784
Drug Name:
Molecular Formula:	C23H38O4
Canonical SMILES:	CCCCC([C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=CCCCC(=O)O)O)(C)C
Standard InCHI:	InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27)/b9-7-,14-13+/t17-,18+,19-,21-/m1/s1
Standard InCHIKey:	OOAHNJDZICJECC-BHWPLRMJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5784

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	86
0.1-0.2	630
0.2-0.3	3504
0.3-0.4	10670
0.4-0.5	6029
0.5-0.6	4941
0.6-0.7	4206
0.7-0.8	800
0.8-0.85	17
0.85-0.9	6
0.9-0.95	1
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	0.9452	NPC279537
High Similarity	0.8846	NPC47031
High Similarity	0.8734	NPC7414
High Similarity	0.8718	NPC115418
High Similarity	0.8701	NPC192006
High Similarity	0.8608	NPC88735
High Similarity	0.859	NPC201225
Intermediate Similarity	0.8378	NPC469677
Intermediate Similarity	0.8293	NPC165064
Intermediate Similarity	0.8235	NPC214387
Intermediate Similarity	0.8235	NPC477215
Intermediate Similarity	0.8235	NPC476388
Intermediate Similarity	0.8228	NPC39547
Intermediate Similarity	0.8228	NPC27949
Intermediate Similarity	0.8228	NPC323249
Intermediate Similarity	0.8228	NPC260814
Intermediate Similarity	0.8205	NPC469646
Intermediate Similarity	0.8182	NPC472469
Intermediate Similarity	0.8158	NPC319163
Intermediate Similarity	0.8158	NPC67076
Intermediate Similarity	0.814	NPC477147
Intermediate Similarity	0.814	NPC477149
Intermediate Similarity	0.8	NPC128644
Intermediate Similarity	0.8	NPC107243
Intermediate Similarity	0.7978	NPC476174
Intermediate Similarity	0.7976	NPC269638
Intermediate Similarity	0.7976	NPC471224
Intermediate Similarity	0.7976	NPC474083
Intermediate Similarity	0.7927	NPC316844
Intermediate Similarity	0.7901	NPC164308
Intermediate Similarity	0.7889	NPC456
Intermediate Similarity	0.7889	NPC301534
Intermediate Similarity	0.7889	NPC250757
Intermediate Similarity	0.7889	NPC472941
Intermediate Similarity	0.7865	NPC469406
Intermediate Similarity	0.7857	NPC476038
Intermediate Similarity	0.7857	NPC194937
Intermediate Similarity	0.7848	NPC474011
Intermediate Similarity	0.7841	NPC45269
Intermediate Similarity	0.7821	NPC321017
Intermediate Similarity	0.7816	NPC155479
Intermediate Similarity	0.7816	NPC310236
Intermediate Similarity	0.7816	NPC2983
Intermediate Similarity	0.7816	NPC123912
Intermediate Similarity	0.7802	NPC57416
Intermediate Similarity	0.7802	NPC475894
Intermediate Similarity	0.7791	NPC312215
Intermediate Similarity	0.7791	NPC287079
Intermediate Similarity	0.7791	NPC96496
Intermediate Similarity	0.7778	NPC318282
Intermediate Similarity	0.7778	NPC469995
Intermediate Similarity	0.7778	NPC174948
Intermediate Similarity	0.7778	NPC239098
Intermediate Similarity	0.7778	NPC173875
Intermediate Similarity	0.7765	NPC283733
Intermediate Similarity	0.7763	NPC469688
Intermediate Similarity	0.7753	NPC243866
Intermediate Similarity	0.7742	NPC476240
Intermediate Similarity	0.7742	NPC224720
Intermediate Similarity	0.7742	NPC476223
Intermediate Similarity	0.7738	NPC310470
Intermediate Similarity	0.7727	NPC320026
Intermediate Similarity	0.7727	NPC469400
Intermediate Similarity	0.7727	NPC145666
Intermediate Similarity	0.7727	NPC46281
Intermediate Similarity	0.7722	NPC227396
Intermediate Similarity	0.7717	NPC166745
Intermediate Similarity	0.7717	NPC197386
Intermediate Similarity	0.7717	NPC235464
Intermediate Similarity	0.7711	NPC470241
Intermediate Similarity	0.7701	NPC48866
Intermediate Similarity	0.7701	NPC294480
Intermediate Similarity	0.7701	NPC193843
Intermediate Similarity	0.7701	NPC247406
Intermediate Similarity	0.7701	NPC249889
Intermediate Similarity	0.7692	NPC328371
Intermediate Similarity	0.7692	NPC29152
Intermediate Similarity	0.7692	NPC155676
Intermediate Similarity	0.7683	NPC469620
Intermediate Similarity	0.7683	NPC469690
Intermediate Similarity	0.7683	NPC477371
Intermediate Similarity	0.7674	NPC322159
Intermediate Similarity	0.7674	NPC202394
Intermediate Similarity	0.7674	NPC469994
Intermediate Similarity	0.7674	NPC70661
Intermediate Similarity	0.7674	NPC212843
Intermediate Similarity	0.7674	NPC155011
Intermediate Similarity	0.7667	NPC7165
Intermediate Similarity	0.7667	NPC8993
Intermediate Similarity	0.7654	NPC281296
Intermediate Similarity	0.7654	NPC86917
Intermediate Similarity	0.7654	NPC476439
Intermediate Similarity	0.7654	NPC276769
Intermediate Similarity	0.7647	NPC230527
Intermediate Similarity	0.7647	NPC164577
Intermediate Similarity	0.7647	NPC7927
Intermediate Similarity	0.7647	NPC31086
Intermediate Similarity	0.764	NPC107690
Intermediate Similarity	0.764	NPC474018
Intermediate Similarity	0.764	NPC473998
Intermediate Similarity	0.764	NPC473986
Intermediate Similarity	0.764	NPC475806
Intermediate Similarity	0.764	NPC154101
Intermediate Similarity	0.7634	NPC476274
Intermediate Similarity	0.7634	NPC266955
Intermediate Similarity	0.7634	NPC287833
Intermediate Similarity	0.7634	NPC477521
Intermediate Similarity	0.7634	NPC51370
Intermediate Similarity	0.7632	NPC60120
Intermediate Similarity	0.7632	NPC26500
Intermediate Similarity	0.7632	NPC99619
Intermediate Similarity	0.7625	NPC113639
Intermediate Similarity	0.7619	NPC133391
Intermediate Similarity	0.7619	NPC471296
Intermediate Similarity	0.7614	NPC128496
Intermediate Similarity	0.7614	NPC66344
Intermediate Similarity	0.7614	NPC262043
Intermediate Similarity	0.7614	NPC309603
Intermediate Similarity	0.7614	NPC232747
Intermediate Similarity	0.7614	NPC473999
Intermediate Similarity	0.7614	NPC475921
Intermediate Similarity	0.7614	NPC474704
Intermediate Similarity	0.7614	NPC54689
Intermediate Similarity	0.7614	NPC281524
Intermediate Similarity	0.7609	NPC253826
Intermediate Similarity	0.7609	NPC156546
Intermediate Similarity	0.7609	NPC320306
Intermediate Similarity	0.76	NPC245947
Intermediate Similarity	0.76	NPC255863
Intermediate Similarity	0.76	NPC19569
Intermediate Similarity	0.76	NPC136164
Intermediate Similarity	0.759	NPC306095
Intermediate Similarity	0.7586	NPC159046
Intermediate Similarity	0.7586	NPC142361
Intermediate Similarity	0.7586	NPC233836
Intermediate Similarity	0.7586	NPC187376
Intermediate Similarity	0.7586	NPC236618
Intermediate Similarity	0.7586	NPC167877
Intermediate Similarity	0.7586	NPC474684
Intermediate Similarity	0.7586	NPC136948
Intermediate Similarity	0.7586	NPC317590
Intermediate Similarity	0.7582	NPC476488
Intermediate Similarity	0.7582	NPC476487
Intermediate Similarity	0.7564	NPC318766
Intermediate Similarity	0.7561	NPC82635
Intermediate Similarity	0.7561	NPC121200
Intermediate Similarity	0.7561	NPC297996
Intermediate Similarity	0.7561	NPC475994
Intermediate Similarity	0.7558	NPC125290
Intermediate Similarity	0.7556	NPC66429
Intermediate Similarity	0.7556	NPC472930
Intermediate Similarity	0.7556	NPC470254
Intermediate Similarity	0.7556	NPC472942
Intermediate Similarity	0.7556	NPC474736
Intermediate Similarity	0.7556	NPC152897
Intermediate Similarity	0.7553	NPC282524
Intermediate Similarity	0.7553	NPC472924
Intermediate Similarity	0.7553	NPC115899
Intermediate Similarity	0.7532	NPC469679
Intermediate Similarity	0.7532	NPC476614
Intermediate Similarity	0.7529	NPC279639
Intermediate Similarity	0.7529	NPC476082
Intermediate Similarity	0.7529	NPC3856
Intermediate Similarity	0.7529	NPC215893
Intermediate Similarity	0.7529	NPC477373
Intermediate Similarity	0.7529	NPC97913
Intermediate Similarity	0.7529	NPC65350
Intermediate Similarity	0.7529	NPC278648
Intermediate Similarity	0.7528	NPC123854
Intermediate Similarity	0.7528	NPC69622
Intermediate Similarity	0.7528	NPC232202
Intermediate Similarity	0.7528	NPC48010
Intermediate Similarity	0.7527	NPC57079
Intermediate Similarity	0.7527	NPC108368
Intermediate Similarity	0.7527	NPC471717
Intermediate Similarity	0.7527	NPC48647
Intermediate Similarity	0.75	NPC38350
Intermediate Similarity	0.75	NPC206875
Intermediate Similarity	0.75	NPC4166
Intermediate Similarity	0.75	NPC117122
Intermediate Similarity	0.75	NPC101012
Intermediate Similarity	0.75	NPC183546
Intermediate Similarity	0.75	NPC242864
Intermediate Similarity	0.75	NPC201912
Intermediate Similarity	0.75	NPC477372
Intermediate Similarity	0.75	NPC147066
Intermediate Similarity	0.75	NPC472471
Intermediate Similarity	0.75	NPC249954
Intermediate Similarity	0.75	NPC472870
Intermediate Similarity	0.75	NPC104560
Intermediate Similarity	0.7474	NPC234892
Intermediate Similarity	0.7474	NPC293753
Intermediate Similarity	0.7474	NPC204450
Intermediate Similarity	0.7474	NPC118405
Intermediate Similarity	0.7474	NPC195290
Intermediate Similarity	0.7473	NPC184870
Intermediate Similarity	0.7473	NPC90453
Intermediate Similarity	0.7473	NPC292793
Intermediate Similarity	0.7473	NPC65829
Intermediate Similarity	0.7473	NPC299100

Drug Structure

NPD5784 OpenBabel08211708292D 29 29 0 0 1 0 0 0 0 0999 V2000 -4.8848 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -3.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -3.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -3.0523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1544 4.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 4.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 5.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -4.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 6.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 2 1 1 0 0 0 17 18 1 0 0 0 0 18 13 1 6 0 0 0 18 19 1 0 0 0 0 19 11 1 1 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 14 1 1 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016722
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.28
ALogP	0.4272
MLogP	3.55
XLogP	5.02
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	74.6
RO5 Violation	2