Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73071
- Core Entity Id
- 135720
- Source Entity Count
- 1
- Preferred Name
- ketoconazole
- Name En
- Pubchem Id
- 47576
- Smiles Canonical
- CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
- Molecular Formula
- C26H28Cl2N4O4
- Molecular Weight
- 530.1500
- Inchikey
- XMAYWYJOQHXEEK-ZEQKJWHPSA-N
- Inchi
- InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3000
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 69.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ketoconazole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
ketoconazole
Itcmdb Generated
ITX-INGREDIENT-7E24403F640F
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
530.150
Molecular Formula
C26H28Cl2N4O4
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.455