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Basic Information
Basic Information
Structure Compound Image
ID TCMI02853
Ingredient name (R)-1-Pentene-3-ol
Formula C5H10O
PubChem CID 6994331
InChIKey VHVMXWZXFBOANQ-YFKPBYRVSA-N
IUPAC name (3R)-pent-1-en-3-ol
Canonical SMILES CCC(C=C)O
Isomeric SMILES CC[C@H](C=C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 86.13 Volume 101.19 Density 0.851
nHA 1 nHD 1 nRot 2
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.992 fChar 0 nRig 1
Flexibility 2 Stereo Centers 1 TPSA 20.23
logS 0.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 86.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.496
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.067 DILI 0.028
AMES 0.044 Rat Oral Acute Toxicity 0.695 FDAMDD 0.855
Skin Sensitization 0.197 Carcinogencity 0.063 Eye Corrosion 0.767
Eye Irritation 0.992 Respiratory Toxicity 0.292 Bioconcentration Factors 0.686
IGC50 2.182 LC50FM LC50DM 3.844
NR-AR 0.05 NR-AR-LBD 0.005 NR-AhR 0.011
NR-Aromatase 0.008 NR-ER 0.11 NR-ER-LBD 0.011
NR-PPAR-gamma 0.003 SR-ARE 0.017 SR-ATAD5 0.007
SR-HSE 0.086 SR-MMP 0.01
Basic Information
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