OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of O-Phenylphenol


Physiochemical Properties
Molecular Weight 170.211 nRot 1
Heavy Atom Molecular Weight 160.131 nRig 12
Exact Molecular Weight 170.073 nRing 2
Solubility: LogS -2.777 nHRing 0
Solubility: LogP 3.406 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 27.5099
nHD 1 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.697
Synth 1.315
Natural Product Likeliness 0.245
NR-PPAR-gamma 0.465
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.033
HIA 0.005
CACO-2 -4.407
Distribution
MDCK 0.0000232
BBB 0.538
PPB 0.969579
VDSS 0.854
Metabolism
FU 0.0336738
CYP1A2-inh 0.988
CYP1A2-sub 0.306
CYP2c19-inh 0.835
CYP2c19-sub 0.075
CYP2c9-inh 0.357
CYP2c9-sub 0.49
CYP2d6-inh 0.377
CYP2d6-sub 0.681
CYP3a4-inh 0.064
CYP3a4-sub 0.231
Excretion
CL 10.073
T12 0.674
Toxicity
hERG 0.029
Ames 0.357
ROA 0.206
SkinSen 0.688
Carcinogencity 0.683
EI 0.991
Respiratory 0.184
NR-Aromatase 0.059
Antiviral Prediction
Antiviral No
Prediction 0.64998
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