Chemoinformaics analysis of 1-(4-Methylphenyl)ethanol


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -1.429 nHRing 0
Solubility: LogP 1.857 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 23.8335
nHD 1 BPOL 12.0385
QED 0.626
Synth 1.927
Natural Product Likeliness -0.204
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.089
HIA 0.004
CACO-2 -4.235
MDCK 0.0000212
BBB 0.902
PPB 0.65553
VDSS 1.681
FU 0.366
CYP1A2-inh 0.694
CYP1A2-sub 0.926
CYP2c19-inh 0.448
CYP2c19-sub 0.787
CYP2c9-inh 0.123
CYP2c9-sub 0.718
CYP2d6-inh 0.07
CYP2d6-sub 0.758
CYP3a4-inh 0.025
CYP3a4-sub 0.495
CL 6.838
T12 0.698
hERG 0.033
Ames 0.025
ROA 0.13
SkinSen 0.106
Carcinogencity 0.136
EI 0.98
Respiratory 0.021
NR-Aromatase 0.004
Antiviral No
Prediction 0.918613