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: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72164
- Core Entity Id
- 134813
- Source Entity Count
- 1
- Preferred Name
- GEMCITABINE HYDROCHLORIDE
- Name En
- Pubchem Id
- 60749
- Smiles Canonical
- C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
- Molecular Formula
- C9H12ClF2N3O4
- Molecular Weight
- 299.0500
- Inchikey
- OKKDEIYWILRZIA-OSZBKLCCSA-N
- Inchi
- InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.8668
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 108.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GEMCITABINE HYDROCHLORIDE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
GEMCITABINE HYDROCHLORIDE
Itcmdb Generated
ITX-INGREDIENT-FD1C3580DD01
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
299.050
Molecular Formula
C9H12ClF2N3O4
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.522