Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73535
- Core Entity Id
- 136184
- Source Entity Count
- 1
- Preferred Name
- Methotrexate hydrate
- Name En
- Pubchem Id
- 24207740
- Smiles Canonical
- CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.O
- Molecular Formula
- C20H24N8O6
- Molecular Weight
- 472.1800
- Inchikey
- FPJYMUQSRFJSEW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.5563
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 212.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methotrexate hydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Methotrexate hydrate
Itcmdb Generated
ITX-INGREDIENT-A3C00D24A4C0
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
472.180
Molecular Formula
C20H24N8O6
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.232