Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72657
- Core Entity Id
- 135306
- Source Entity Count
- 1
- Preferred Name
- Indinavir hydrate
- Name En
- Pubchem Id
- 5484730
- Smiles Canonical
- CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.O
- Molecular Formula
- C36H49N5O5
- Molecular Weight
- 631.3700
- Inchikey
- XTYSXGHMTNTKFH-BDEHJDMKSA-N
- Inchi
- InChI=1S/C36H47N5O4.H2O/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);1H2/t28-,29+,31+,32-,33+;/m1./s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0422
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 119.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indinavir hydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Indinavir hydrate
Itcmdb Generated
ITX-INGREDIENT-CBF129E1AFDF
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
631.370
Molecular Formula
C36H49N5O5
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.263