TCMPGID44702
BASIC INFORMATION
Ingredient name:
4,4'-biphenyldicarboxaldehyde
Source database:
TCM_Suite
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(cc1)C=O
Isomeric SMILES:
C1=CC(=CC=C1C=O)C2=CC=C(C=C2)C=O
InChI:
NA
InChIKey:
FEHLIYXNTWAEBQ-UHFFFAOYSA-N
IUPAC name:
4-(4-formylphenyl)benzaldehyde
Molecular formula:
Molecular weight:
210.23
Physicochemical property:
LogS = -4.01, LogD = 2.707, LogP = 2.949
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
NA
MEDICINAL CHEMISTRY
QED:
0.73
SAscore:
1.68
Fsp3:
0.0
MCE-18:
10.0
NPscore:
0.05
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.594
MDCK Permeability:
1.1041422112612054e-05
Pgp-inhibitor:
0.001
Pgp-substrate:
0.002
F20%:
0.047
F30%:
0.051
HIA:
0.01
Distribution
PPB:
95.36553192138672%
BBB Penetration:
0.402
VD:
0.879
Fu:
2.3118977546691895%
Metabolism
CYP1A2 inhibitor:
0.905
CYP1A2 substrate:
0.056
CYP2C19 inhibitor:
0.323
CYP2C19 substrate:
0.06
CYP2C9 inhibitor:
0.078
CYP2C9 substrate:
0.25
CYP2D6 inhibitor:
0.006
CYP2D6 substrate:
0.19
CYP3A4 inhibitor:
0.077
CYP3A4 substrate:
0.294
Excretion
CL:
1.765
T1/2:
0.228
Toxicity
hERG Blockers:
0.28
H-HT:
0.026
DILI:
0.042
AMES Toxicity:
0.476
Rat Oral Acute Toxicity:
0.025
FDAMDD:
0.056
Skin Sensitization:
0.305
Carcinogencity:
0.45
Eye Corrosion:
0.858
Eye Irritation:
0.991
Respiratory Toxicity:
0.971
Environmental Toxicity
Bioconcentration Factors:
0.489
IGC50:
4.012
LC50FM:
4.844
LC50DM:
5.257
Tox21 Pathway
NR-AR:
0.02
NR-AR-LBD:
0.044
NR-AhR:
0.017
NR-Aromatase:
0.018
NR-ER:
0.935
NR-ER-LBD:
0.134
NR-PPAR-gamma:
0.019
SR-ARE:
0.198
SR-ATAD5:
0.421
SR-HSE:
0.006
SR-MMP:
0.176
SR-p53:
0.261
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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