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Chemoinformaics analysis of 1-Phenylethanol


Physiochemical Properties
Molecular Weight 122.167 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 122.073 nRing 1
Solubility: LogS -0.815 nHRing 0
Solubility: LogP 1.315 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 20.8299
nHD 1 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.601
Synth 1.806
Natural Product Likeliness 0.05
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.254
Distribution
MDCK 0.0000229
BBB 0.83
PPB 0.527651
VDSS 1.649
Metabolism
FU 0.435495
CYP1A2-inh 0.475
CYP1A2-sub 0.566
CYP2c19-inh 0.133
CYP2c19-sub 0.38
CYP2c9-inh 0.034
CYP2c9-sub 0.253
CYP2d6-inh 0.02
CYP2d6-sub 0.412
CYP3a4-inh 0.01
CYP3a4-sub 0.344
Excretion
CL 6.842
T12 0.741
Toxicity
hERG 0.025
Ames 0.023
ROA 0.306
SkinSen 0.153
Carcinogencity 0.076
EI 0.986
Respiratory 0.026
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.911905
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