Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72160
- Core Entity Id
- 134809
- Source Entity Count
- 1
- Preferred Name
- Gefitinib
- Name En
- Pubchem Id
- 123631
- Smiles Canonical
- COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
- Molecular Formula
- C22H24ClFN4O3
- Molecular Weight
- 446.1500
- Inchikey
- XGALLCVXEZPNRQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.1000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 68.7000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gefitinib
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Gefitinib
Itcmdb Generated
ITX-INGREDIENT-4D395A15761B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
446.150
Molecular Formula
C22H24ClFN4O3
Fda Maximum Daily Dose (Fdamdd)
0.372
Quantitative Estimate Of Drug Likeness（Qed）
0.560