NPASS drugs

Drug Information

Drug ID:	NPD3686
Drug Name:	Dipivefrin Hydrochloride
Molecular Formula:	C19H29NO5.ClH
Canonical SMILES:	CNCC(c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O.Cl
Standard InCHI:	InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H
Standard InCHIKey:	VKFAUCPBMAGVRG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3686

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	107
0.1-0.2	738
0.2-0.3	2531
0.3-0.4	8095
0.4-0.5	5261
0.5-0.6	6021
0.6-0.7	7208
0.7-0.8	915
0.8-0.85	14
0.85-0.9	0
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
Intermediate Similarity	0.8333	NPC329595
Intermediate Similarity	0.8333	NPC326599
Intermediate Similarity	0.8156	NPC298486
Intermediate Similarity	0.8079	NPC204546
Intermediate Similarity	0.8056	NPC323775
Intermediate Similarity	0.8056	NPC236347
Intermediate Similarity	0.805	NPC37205
Intermediate Similarity	0.805	NPC160931
Intermediate Similarity	0.8025	NPC293871
Intermediate Similarity	0.8025	NPC124433
Intermediate Similarity	0.8014	NPC262641
Intermediate Similarity	0.8014	NPC267064
Intermediate Similarity	0.8013	NPC182119
Intermediate Similarity	0.8012	NPC158900
Intermediate Similarity	0.7961	NPC66518
Intermediate Similarity	0.7885	NPC277857
Intermediate Similarity	0.7885	NPC115144
Intermediate Similarity	0.7847	NPC279379
Intermediate Similarity	0.7847	NPC13020
Intermediate Similarity	0.7847	NPC140359
Intermediate Similarity	0.7793	NPC94276
Intermediate Similarity	0.7793	NPC109822
Intermediate Similarity	0.7763	NPC14600
Intermediate Similarity	0.7763	NPC312770
Intermediate Similarity	0.7763	NPC471719
Intermediate Similarity	0.7763	NPC41473
Intermediate Similarity	0.7763	NPC160607
Intermediate Similarity	0.7763	NPC204848
Intermediate Similarity	0.7748	NPC309744
Intermediate Similarity	0.774	NPC320242
Intermediate Similarity	0.773	NPC120075
Intermediate Similarity	0.7722	NPC471032
Intermediate Similarity	0.7722	NPC470935
Intermediate Similarity	0.7712	NPC299583
Intermediate Similarity	0.7712	NPC126206
Intermediate Similarity	0.7687	NPC191037
Intermediate Similarity	0.7687	NPC178284
Intermediate Similarity	0.7687	NPC58607
Intermediate Similarity	0.7671	NPC105513
Intermediate Similarity	0.7669	NPC78359
Intermediate Similarity	0.7669	NPC148014
Intermediate Similarity	0.7669	NPC40389
Intermediate Similarity	0.7669	NPC65490
Intermediate Similarity	0.7669	NPC315707
Intermediate Similarity	0.7665	NPC252960
Intermediate Similarity	0.7655	NPC71090
Intermediate Similarity	0.7647	NPC471664
Intermediate Similarity	0.7647	NPC471665
Intermediate Similarity	0.7643	NPC313414
Intermediate Similarity	0.7635	NPC292056
Intermediate Similarity	0.7635	NPC147821
Intermediate Similarity	0.7635	NPC183181
Intermediate Similarity	0.7635	NPC319625
Intermediate Similarity	0.7635	NPC118787
Intermediate Similarity	0.7635	NPC111247
Intermediate Similarity	0.7635	NPC163332
Intermediate Similarity	0.7635	NPC41706
Intermediate Similarity	0.7632	NPC135127
Intermediate Similarity	0.7622	NPC59028
Intermediate Similarity	0.7622	NPC92191
Intermediate Similarity	0.7622	NPC135961
Intermediate Similarity	0.7619	NPC194519
Intermediate Similarity	0.7613	NPC323204
Intermediate Similarity	0.7606	NPC137096
Intermediate Similarity	0.7602	NPC474470
Intermediate Similarity	0.7593	NPC475557
Intermediate Similarity	0.759	NPC218614
Intermediate Similarity	0.7586	NPC470804
Intermediate Similarity	0.7584	NPC210674
Intermediate Similarity	0.7569	NPC169207
Intermediate Similarity	0.7569	NPC115627
Intermediate Similarity	0.7569	NPC118522
Intermediate Similarity	0.7561	NPC129603
Intermediate Similarity	0.7552	NPC159916
Intermediate Similarity	0.7551	NPC48990
Intermediate Similarity	0.7551	NPC293701
Intermediate Similarity	0.7551	NPC114901
Intermediate Similarity	0.755	NPC307123
Intermediate Similarity	0.755	NPC97870
Intermediate Similarity	0.755	NPC247018
Intermediate Similarity	0.7548	NPC164148
Intermediate Similarity	0.7548	NPC43500
Intermediate Similarity	0.7533	NPC26653
Intermediate Similarity	0.7533	NPC470258
Intermediate Similarity	0.7533	NPC86030
Intermediate Similarity	0.7533	NPC202582
Intermediate Similarity	0.7533	NPC190629
Intermediate Similarity	0.7533	NPC226788
Intermediate Similarity	0.7533	NPC210623
Intermediate Similarity	0.7533	NPC270849
Intermediate Similarity	0.7533	NPC222004
Intermediate Similarity	0.7533	NPC273295
Intermediate Similarity	0.7533	NPC285339
Intermediate Similarity	0.7533	NPC218856
Intermediate Similarity	0.7533	NPC3439
Intermediate Similarity	0.7533	NPC5851
Intermediate Similarity	0.7532	NPC37468
Intermediate Similarity	0.7532	NPC473090
Intermediate Similarity	0.7531	NPC270811
Intermediate Similarity	0.7531	NPC471073
Intermediate Similarity	0.7518	NPC235250
Intermediate Similarity	0.7517	NPC153990
Intermediate Similarity	0.7517	NPC291847
Intermediate Similarity	0.7516	NPC237594
Intermediate Similarity	0.7516	NPC476387
Intermediate Similarity	0.7516	NPC119060
Intermediate Similarity	0.7516	NPC67247
Intermediate Similarity	0.7516	NPC249791
Intermediate Similarity	0.75	NPC181969
Intermediate Similarity	0.75	NPC320987
Intermediate Similarity	0.75	NPC141739
Intermediate Similarity	0.75	NPC5423
Intermediate Similarity	0.75	NPC37858
Intermediate Similarity	0.75	NPC329717
Intermediate Similarity	0.75	NPC280767
Intermediate Similarity	0.75	NPC136112
Intermediate Similarity	0.7484	NPC281780
Intermediate Similarity	0.7484	NPC473934
Intermediate Similarity	0.7483	NPC476399
Intermediate Similarity	0.7483	NPC79184
Intermediate Similarity	0.7483	NPC472024
Intermediate Similarity	0.7483	NPC307042
Intermediate Similarity	0.7483	NPC80600
Intermediate Similarity	0.747	NPC4304
Intermediate Similarity	0.747	NPC18402
Intermediate Similarity	0.7468	NPC161155
Intermediate Similarity	0.7468	NPC136951
Intermediate Similarity	0.7468	NPC97004
Intermediate Similarity	0.7467	NPC72529
Intermediate Similarity	0.7465	NPC10286
Intermediate Similarity	0.7465	NPC213
Intermediate Similarity	0.7453	NPC207824
Intermediate Similarity	0.7453	NPC60538
Intermediate Similarity	0.7452	NPC300611
Intermediate Similarity	0.7451	NPC307006
Intermediate Similarity	0.7451	NPC129889
Intermediate Similarity	0.745	NPC127604
Intermediate Similarity	0.745	NPC301713
Intermediate Similarity	0.7448	NPC35071
Intermediate Similarity	0.7448	NPC148615
Intermediate Similarity	0.7448	NPC177475
Intermediate Similarity	0.7447	NPC303522
Intermediate Similarity	0.7442	NPC329969
Intermediate Similarity	0.744	NPC35345
Intermediate Similarity	0.7436	NPC100389
Intermediate Similarity	0.7434	NPC472597
Intermediate Similarity	0.7434	NPC469625
Intermediate Similarity	0.7434	NPC470392
Intermediate Similarity	0.7434	NPC214869
Intermediate Similarity	0.7434	NPC30043
Intermediate Similarity	0.7434	NPC469613
Intermediate Similarity	0.7432	NPC60517
Intermediate Similarity	0.7432	NPC20443
Intermediate Similarity	0.7432	NPC146886
Intermediate Similarity	0.7431	NPC85276
Intermediate Similarity	0.7431	NPC124916
Intermediate Similarity	0.7431	NPC255675
Intermediate Similarity	0.7427	NPC225597
Intermediate Similarity	0.7427	NPC470739
Intermediate Similarity	0.7427	NPC477640
Intermediate Similarity	0.7421	NPC97282
Intermediate Similarity	0.7419	NPC471988
Intermediate Similarity	0.7419	NPC231163
Intermediate Similarity	0.7419	NPC318591
Intermediate Similarity	0.7417	NPC241354
Intermediate Similarity	0.7417	NPC166040
Intermediate Similarity	0.7417	NPC248355
Intermediate Similarity	0.7415	NPC209567
Intermediate Similarity	0.7405	NPC131971
Intermediate Similarity	0.7403	NPC264956
Intermediate Similarity	0.74	NPC474119
Intermediate Similarity	0.7397	NPC199023
Intermediate Similarity	0.7397	NPC183262
Intermediate Similarity	0.7391	NPC476347
Intermediate Similarity	0.7386	NPC245120
Intermediate Similarity	0.7386	NPC184447
Intermediate Similarity	0.7386	NPC160692
Intermediate Similarity	0.7386	NPC35932
Intermediate Similarity	0.7386	NPC16208
Intermediate Similarity	0.7386	NPC160991
Intermediate Similarity	0.7386	NPC7903
Intermediate Similarity	0.7376	NPC165646
Intermediate Similarity	0.7375	NPC469683
Intermediate Similarity	0.7375	NPC473909
Intermediate Similarity	0.7375	NPC143120
Intermediate Similarity	0.7375	NPC274960
Intermediate Similarity	0.7375	NPC163898
Intermediate Similarity	0.7368	NPC114102
Intermediate Similarity	0.7368	NPC469612
Intermediate Similarity	0.7368	NPC469614
Intermediate Similarity	0.7368	NPC474475
Intermediate Similarity	0.7368	NPC472338
Intermediate Similarity	0.7365	NPC471693
Intermediate Similarity	0.7362	NPC76213
Intermediate Similarity	0.7362	NPC277669
Intermediate Similarity	0.7358	NPC294249
Intermediate Similarity	0.7358	NPC138212
Intermediate Similarity	0.7358	NPC478239
Intermediate Similarity	0.7356	NPC474325
Intermediate Similarity	0.7356	NPC329816

Drug Structure

NPD3686 OpenBabel08211703112D 28 27 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.5000 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 3.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 -2.7979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	351.20
ALogP	2.113
MLogP	2.89
XLogP	2.475
HDA	4
HBD	2
Rotatable Bonds	17
TPSA	84.86
RO5 Violation	0