Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	-3.63	-16.02	4	7	0	109	325.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	-3.41	-41.04	5	7	1	110	326.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	-3.4	-28.87	5	7	1	110	326.38	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	6.40e-02 g/l	DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	38	0.43	Binding ≤ 10μM
O30463-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	1	0.53	Binding ≤ 10μM
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	43	0.43	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.49	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	2	0.51	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	20	0.45	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	68	0.42	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	21	0.45	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	55	0.42	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	48	0.43	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	30	0.44	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	24	0.44	Functional ≤ 10μM
Z80815-1-O	D54 Cell Line (cluster #1 Of 1), Other	Other	230	0.39	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	260	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR_RAT	Q920D2	Dihydrofolate Reductase, Rat	1	0.53	Binding ≤ 1μM
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	10	0.47	Binding ≤ 1μM
DYR_CANAX	P22906	Dihydrofolate Reductase, Canax	1.9	0.51	Binding ≤ 1μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	0.143	0.57	Binding ≤ 1μM
DYR_ECOLI	P0ABQ4	Dihydrofolate Reductase, Ecoli	11	0.46	Binding ≤ 1μM
DYR_YEAST	P07807	Dihydrofolate Reductase, Yeast	31	0.44	Binding ≤ 1μM
DYR_LACCA	P00381	Dihydrofolate Reductase, Lacca	1.5	0.51	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	0.1	0.58	Binding ≤ 1μM
O30463_MYCAV	O30463	Dihydrofolate Reductase, Mycav	0.61	0.54	Binding ≤ 1μM
DYR_RAT	Q920D2	Dihydrofolate Reductase, Rat	1	0.53	Binding ≤ 10μM
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	10	0.47	Binding ≤ 10μM
DYR_CANAX	P22906	Dihydrofolate Reductase, Canax	1.9	0.51	Binding ≤ 10μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	0.143	0.57	Binding ≤ 10μM
DYR_ECOLI	P0ABQ4	Dihydrofolate Reductase, Ecoli	11	0.46	Binding ≤ 10μM
DYR_YEAST	P07807	Dihydrofolate Reductase, Yeast	31	0.44	Binding ≤ 10μM
DYR_LACCA	P00381	Dihydrofolate Reductase, Lacca	1.5	0.51	Binding ≤ 10μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	0.1	0.58	Binding ≤ 10μM
O30463_MYCAV	O30463	Dihydrofolate Reductase, Mycav	0.61	0.54	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	24	0.44	Functional ≤ 10μM
Z80815	Z80815	D54 Cell Line	230	0.39	Functional ≤ 10μM
Z80152	Z80152	HCT-8 (Ileocecal Adenocarcinoma)	68	0.42	Functional ≤ 10μM
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	260	0.38	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	21	0.45	Functional ≤ 10μM
Z50339	Z50339	Pneumocystis Carinii	0.1	0.58	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	0.1	0.58	Functional ≤ 10μM
Z80563	Z80563	U-373 MG ( Glioblastoma Cells)	55	0.42	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	48	0.43	Functional ≤ 10μM
Z80583	Z80583	Vero (Kidney Cells)	30	0.44	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
E2F mediated regulation of DNA replication	Homo sapiens (DYR_HUMAN) Saccharomyces cerevisiae (DYR_YEAST) Rattus norvegicus (DYR_RAT)
G1/S-Specific Transcription	Homo sapiens (DYR_HUMAN) Saccharomyces cerevisiae (DYR_YEAST) Rattus norvegicus (DYR_RAT)
Metabolism of folate and pterines	Saccharomyces cerevisiae (DYR_YEAST) Homo sapiens (DYR_HUMAN) Rattus norvegicus (DYR_RAT)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation	Saccharomyces cerevisiae (DYR_YEAST) Rattus norvegicus (DYR_RAT) Homo sapiens (DYR_HUMAN)