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Basic Information
Structure
ID
TCMI04443
Ingredient name
1-Hydroxyphenazine
Formula
C12H8N2O
PubChem CID
135412648
InChIKey
SVRNCBGWUMMBQB-UHFFFAOYSA-N
IUPAC name
phenazin-1-ol
Canonical SMILES
C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)O
Isomeric SMILES
C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
196.209
Volume
202.767
Density
0.967
nHA
3
nHD
1
nRot
0
nRing
3
MaxRing
14
nHet
3
Eye Irritation
0.964
fChar
0
nRig
16
Flexibility
0
Stereo Centers
0
TPSA
46.01
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
196.209
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.562
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.125
DILI
0.35
AMES
0.68
Rat Oral Acute Toxicity
0.211
FDAMDD
0.072
Skin Sensitization
0.393
Carcinogencity
0.371
Eye Corrosion
0.014
Eye Irritation
0.964
Respiratory Toxicity
0.643
Bioconcentration Factors
1.319
IGC50
4.269
LC50FM
LC50DM
5.087
NR-AR
0.042
NR-AR-LBD
0.885
NR-AhR
0.931
NR-Aromatase
0.719
NR-ER
0.91
NR-ER-LBD
0.789
NR-PPAR-gamma
0.979
SR-ARE
0.946
SR-ATAD5
0.875
SR-HSE
0.921
SR-MMP
0.91
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04530
Cholelithiasis
1.0010525736e-04
TCMD16864
Node-positive breast cancer
1.0069282336e-04
TCMD01699
Anthracosilicosis
1.0275849898e-02
TCMD13532
Locally Recurrent Malignant Neoplasm
1.0275849898e-02
TCMD10735
Hormone refractory prostate cancer
1.0493603719e-04
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