NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	170.13
Volume:	187.904
LogP:	3.167
LogD:	2.622
LogS:	-2.917
# Rotatable Bonds:	4
TPSA:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.479
Synthetic Accessibility Score:	2.645
Fsp3:	0.9
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.48
MDCK Permeability:	4.0192328015109524e-05
Pgp-inhibitor:	0.963
Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.021
30% Bioavailability (F30%):	0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.919
Plasma Protein Binding (PPB):	88.92516326904297%
Volume Distribution (VD):	0.651
Pgp-substrate:	13.758148193359375%

ADMET: Metabolism

CYP1A2-inhibitor:	0.286
CYP1A2-substrate:	0.297
CYP2C19-inhibitor:	0.094
CYP2C19-substrate:	0.26
CYP2C9-inhibitor:	0.049
CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.078
CYP2D6-substrate:	0.36
CYP3A4-inhibitor:	0.211
CYP3A4-substrate:	0.207

ADMET: Excretion

Clearance (CL):	8.655
Half-life (T1/2):	0.684

ADMET: Toxicity

hERG Blockers:	0.018
Human Hepatotoxicity (H-HT):	0.127
Drug-inuced Liver Injury (DILI):	0.133
AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.014
Maximum Recommended Daily Dose:	0.745
Skin Sensitization:	0.937
Carcinogencity:	0.61
Eye Corrosion:	0.951
Eye Irritation:	0.903
Respiratory Toxicity:	0.187

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC326957

Natural Product ID:	NPC326957
*Common Name:**	6-Pentyloxan-2-One
IUPAC Name:	6-pentyloxan-2-one
Synonyms:
Standard InCHIKey:	GHBSPIPJMLAMEP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
SMILES:	CCCCCC1CCCC(=O)O1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL3182189
PubChem CID:	12810
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000050] Lactones [CHEMONTID:0001244] Delta valerolactones

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Nigeria(latitude 80°N and longitude 4°E)	2005; 2006	DOI[10.1002/ejlt.201000080]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-010-0259-y]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-014-0638-x]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytol.2008.07.007]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Plovdiv, Plovdiv region in South Bulgaria		DOI[10.1051/CTV/20163101031]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11170689]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11408943]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12105962]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete	2007	PMID[19256538]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20826702]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23759170]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stalks	n.a.	n.a.	PMID[24521157]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Benedictine Pannonhalma Archabbey, Hungary		PMID[29803478]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31433178]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	n.a.	61659.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	68589.6	nM	PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

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

● The left chart: Distribution of similarity level between NPC326957 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	601
0.1-0.2	7780
0.2-0.3	18228
0.3-0.4	10083
0.4-0.5	5179
0.5-0.6	651
0.6-0.7	124
0.7-0.8	42
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.8667	High Similarity	NPC47363
0.8667	High Similarity	NPC287231
0.8605	High Similarity	NPC256163
0.8605	High Similarity	NPC40597
0.8605	High Similarity	NPC149299
0.8605	High Similarity	NPC250028
0.8478	Intermediate Similarity	NPC105329
0.8478	Intermediate Similarity	NPC145045
0.8478	Intermediate Similarity	NPC63182
0.8478	Intermediate Similarity	NPC52700
0.8409	Intermediate Similarity	NPC53541
0.8372	Intermediate Similarity	NPC223249
0.8372	Intermediate Similarity	NPC80234
0.8261	Intermediate Similarity	NPC273545
0.8222	Intermediate Similarity	NPC203531
0.8222	Intermediate Similarity	NPC236579
0.8182	Intermediate Similarity	NPC165533
0.814	Intermediate Similarity	NPC201622
0.814	Intermediate Similarity	NPC54980
0.814	Intermediate Similarity	NPC305660
0.814	Intermediate Similarity	NPC22903
0.7955	Intermediate Similarity	NPC31551
0.7955	Intermediate Similarity	NPC219536
0.7826	Intermediate Similarity	NPC176500
0.78	Intermediate Similarity	NPC55678
0.7778	Intermediate Similarity	NPC12156
0.7778	Intermediate Similarity	NPC161097
0.7778	Intermediate Similarity	NPC28598
0.7755	Intermediate Similarity	NPC106872
0.7674	Intermediate Similarity	NPC80396
0.7674	Intermediate Similarity	NPC80641
0.7674	Intermediate Similarity	NPC154642
0.766	Intermediate Similarity	NPC317128
0.7647	Intermediate Similarity	NPC287811
0.7647	Intermediate Similarity	NPC314084
0.7551	Intermediate Similarity	NPC328497
0.7551	Intermediate Similarity	NPC324004
0.7442	Intermediate Similarity	NPC223374
0.7442	Intermediate Similarity	NPC156630
0.7442	Intermediate Similarity	NPC196442
0.7442	Intermediate Similarity	NPC86545
0.7442	Intermediate Similarity	NPC301398
0.74	Intermediate Similarity	NPC131770
0.74	Intermediate Similarity	NPC200618
0.7347	Intermediate Similarity	NPC12438
0.7347	Intermediate Similarity	NPC30195
0.7255	Intermediate Similarity	NPC304162
0.7255	Intermediate Similarity	NPC26253
0.7222	Intermediate Similarity	NPC53463
0.7222	Intermediate Similarity	NPC469937
0.7222	Intermediate Similarity	NPC23155
0.7222	Intermediate Similarity	NPC320588
0.7209	Intermediate Similarity	NPC154396
0.7209	Intermediate Similarity	NPC286498
0.7174	Intermediate Similarity	NPC301696
0.7174	Intermediate Similarity	NPC301585
0.7174	Intermediate Similarity	NPC261080
0.7174	Intermediate Similarity	NPC113928
0.7174	Intermediate Similarity	NPC201844
0.7174	Intermediate Similarity	NPC14227
0.7174	Intermediate Similarity	NPC279026
0.7174	Intermediate Similarity	NPC94368
0.7174	Intermediate Similarity	NPC154186
0.7174	Intermediate Similarity	NPC81263
0.7119	Intermediate Similarity	NPC235788
0.7115	Intermediate Similarity	NPC90904
0.7115	Intermediate Similarity	NPC305182
0.7111	Intermediate Similarity	NPC128996
0.6977	Remote Similarity	NPC322892
0.6977	Remote Similarity	NPC99700
0.6977	Remote Similarity	NPC286695
0.6939	Remote Similarity	NPC74845
0.6923	Remote Similarity	NPC250919
0.6897	Remote Similarity	NPC472019
0.6897	Remote Similarity	NPC226602
0.6897	Remote Similarity	NPC472020
0.6897	Remote Similarity	NPC469924
0.6875	Remote Similarity	NPC149184
0.6875	Remote Similarity	NPC307783
0.6875	Remote Similarity	NPC196924
0.6875	Remote Similarity	NPC216630
0.6875	Remote Similarity	NPC209970
0.6875	Remote Similarity	NPC171736
0.6863	Remote Similarity	NPC249754
0.6852	Remote Similarity	NPC310746
0.6818	Remote Similarity	NPC57499
0.6809	Remote Similarity	NPC294085
0.6809	Remote Similarity	NPC118968
0.6809	Remote Similarity	NPC183424
0.6809	Remote Similarity	NPC214610
0.68	Remote Similarity	NPC469781
0.678	Remote Similarity	NPC472021
0.6744	Remote Similarity	NPC40965
0.6744	Remote Similarity	NPC12904
0.6739	Remote Similarity	NPC14608
0.6735	Remote Similarity	NPC67462
0.6731	Remote Similarity	NPC216130
0.6667	Remote Similarity	NPC308301
0.6667	Remote Similarity	NPC282440
0.6667	Remote Similarity	NPC289344
0.6667	Remote Similarity	NPC155872
0.6667	Remote Similarity	NPC100096
0.6613	Remote Similarity	NPC157518
0.6613	Remote Similarity	NPC469926
0.661	Remote Similarity	NPC475821
0.661	Remote Similarity	NPC470363
0.661	Remote Similarity	NPC17935
0.6607	Remote Similarity	NPC319589
0.66	Remote Similarity	NPC255837
0.66	Remote Similarity	NPC19305
0.66	Remote Similarity	NPC76051
0.6596	Remote Similarity	NPC268826
0.6557	Remote Similarity	NPC325773
0.6522	Remote Similarity	NPC155263
0.6522	Remote Similarity	NPC321699
0.6515	Remote Similarity	NPC320119
0.6491	Remote Similarity	NPC223677
0.6491	Remote Similarity	NPC10316
0.6491	Remote Similarity	NPC28779
0.6491	Remote Similarity	NPC200845
0.6491	Remote Similarity	NPC128061
0.6471	Remote Similarity	NPC55023
0.6471	Remote Similarity	NPC8219
0.6462	Remote Similarity	NPC475062
0.6462	Remote Similarity	NPC98711
0.6429	Remote Similarity	NPC71761
0.6415	Remote Similarity	NPC13105
0.6406	Remote Similarity	NPC206601
0.6364	Remote Similarity	NPC274261
0.6364	Remote Similarity	NPC291724
0.6349	Remote Similarity	NPC306805
0.6349	Remote Similarity	NPC215987
0.6346	Remote Similarity	NPC314679
0.6346	Remote Similarity	NPC172042
0.6324	Remote Similarity	NPC477867
0.629	Remote Similarity	NPC54925
0.629	Remote Similarity	NPC474552
0.6269	Remote Similarity	NPC96322
0.625	Remote Similarity	NPC316546
0.625	Remote Similarity	NPC161366
0.6232	Remote Similarity	NPC471491
0.623	Remote Similarity	NPC229252
0.623	Remote Similarity	NPC143857
0.6226	Remote Similarity	NPC21844
0.6222	Remote Similarity	NPC147054
0.6212	Remote Similarity	NPC317583
0.6212	Remote Similarity	NPC285003
0.6212	Remote Similarity	NPC241265
0.62	Remote Similarity	NPC103286
0.62	Remote Similarity	NPC163746
0.619	Remote Similarity	NPC328089
0.619	Remote Similarity	NPC68343
0.619	Remote Similarity	NPC314103
0.617	Remote Similarity	NPC301919
0.617	Remote Similarity	NPC134782
0.6154	Remote Similarity	NPC286842
0.614	Remote Similarity	NPC39633
0.614	Remote Similarity	NPC139545
0.614	Remote Similarity	NPC309606
0.6136	Remote Similarity	NPC168982
0.6129	Remote Similarity	NPC201939
0.6129	Remote Similarity	NPC469923
0.6129	Remote Similarity	NPC469922
0.6129	Remote Similarity	NPC253204
0.6129	Remote Similarity	NPC306750
0.6111	Remote Similarity	NPC68577
0.6111	Remote Similarity	NPC324793
0.6111	Remote Similarity	NPC477878
0.6094	Remote Similarity	NPC326651
0.6094	Remote Similarity	NPC325117
0.6094	Remote Similarity	NPC322319
0.6078	Remote Similarity	NPC289686
0.6078	Remote Similarity	NPC129972
0.6078	Remote Similarity	NPC301528
0.6078	Remote Similarity	NPC71317
0.6061	Remote Similarity	NPC97736
0.6061	Remote Similarity	NPC50228
0.6061	Remote Similarity	NPC82315
0.6056	Remote Similarity	NPC83108
0.6056	Remote Similarity	NPC214030
0.6056	Remote Similarity	NPC474003
0.6038	Remote Similarity	NPC133771
0.6029	Remote Similarity	NPC184550
0.6029	Remote Similarity	NPC478227
0.6029	Remote Similarity	NPC185419
0.6029	Remote Similarity	NPC470243
0.6	Remote Similarity	NPC475861
0.6	Remote Similarity	NPC163345
0.6	Remote Similarity	NPC179831
0.6	Remote Similarity	NPC49151
0.6	Remote Similarity	NPC261991
0.6	Remote Similarity	NPC220922
0.6	Remote Similarity	NPC223675
0.6	Remote Similarity	NPC315525
0.6	Remote Similarity	NPC262505
0.6	Remote Similarity	NPC135043
0.6	Remote Similarity	NPC254713
0.597	Remote Similarity	NPC199557
0.597	Remote Similarity	NPC211428
0.597	Remote Similarity	NPC178541

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC326957 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	757
0.1-0.2	4927
0.2-0.3	2297
0.3-0.4	799
0.4-0.5	293
0.5-0.6	62
0.6-0.7	13
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8667	High Similarity	NPD2699	Approved
0.7755	Intermediate Similarity	NPD6125	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD3206	Approved
0.7222	Intermediate Similarity	NPD3730	Approved
0.7222	Intermediate Similarity	NPD3728	Approved
0.7174	Intermediate Similarity	NPD633	Phase 3
0.7174	Intermediate Similarity	NPD9448	Phase 2
0.6875	Remote Similarity	NPD2270	Approved
0.6809	Remote Similarity	NPD9655	Approved
0.6735	Remote Similarity	NPD387	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3199	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD634	Phase 3
0.617	Remote Similarity	NPD370	Phase 3
0.6111	Remote Similarity	NPD2266	Phase 2
0.6066	Remote Similarity	NPD3198	Approved
0.6042	Remote Similarity	NPD9449	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6	Remote Similarity	NPD8959	Approved
0.5938	Remote Similarity	NPD7909	Approved
0.5833	Remote Similarity	NPD73	Approved
0.5821	Remote Similarity	NPD8278	Approved
0.5818	Remote Similarity	NPD622	Approved
0.5797	Remote Similarity	NPD5777	Approved
0.5789	Remote Similarity	NPD1400	Approved
0.5789	Remote Similarity	NPD29	Approved
0.5789	Remote Similarity	NPD28	Approved
0.5789	Remote Similarity	NPD1399	Approved
0.5775	Remote Similarity	NPD3702	Approved
0.5745	Remote Similarity	NPD900	Approved
0.5741	Remote Similarity	NPD9430	Approved
0.5741	Remote Similarity	NPD9431	Approved
0.5735	Remote Similarity	NPD8277	Approved
0.5692	Remote Similarity	NPD3197	Phase 1
0.569	Remote Similarity	NPD3186	Phase 1
0.5672	Remote Similarity	NPD896	Approved
0.5672	Remote Similarity	NPD898	Approved
0.5672	Remote Similarity	NPD897	Approved
0.5625	Remote Similarity	NPD9447	Approved
0.5606	Remote Similarity	NPD9496	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data