Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73534
- Core Entity Id
- 136183
- Source Entity Count
- 1
- Preferred Name
- methotrexate
- Name En
- Pubchem Id
- 126941
- 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
- Molecular Formula
- C20H22N8O5
- Molecular Weight
- 454.1700
- Inchikey
- FBOZXECLQNJBKD-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C20H22N8O5/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)/t13-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.8000
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 211.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
methotrexate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
methotrexate
Itcmdb Generated
ITX-INGREDIENT-DF260DC9877B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
454.170
Molecular Formula
C20H22N8O5
Fda Maximum Daily Dose (Fdamdd)
0.879
Quantitative Estimate Of Drug Likeness（Qed）
0.232