Chemoinformaics analysis of 1-METHOXY-4-PROPAN-2-YLBENZENE


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 26
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.053 nHRing 0
Solubility: LogP -0.38 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.8371
nHD 0 BPOL 15.7809
QED 0.087
Synth 4.74
Natural Product Likeliness 1.695
NR-PPAR-gamma 0.962
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.945
HIA 0.992
CACO-2 -6.435
MDCK 0.000041
BBB 0.285
PPB 0.948728
VDSS 0.317
FU 0.112276
CYP1A2-inh 0.009
CYP1A2-sub 0.023
CYP2c19-inh 0.028
CYP2c19-sub 0.055
CYP2c9-inh 0.004
CYP2c9-sub 0.506
CYP2d6-inh 0.009
CYP2d6-sub 0.188
CYP3a4-inh 0.018
CYP3a4-sub 0.018
CL 1.337
T12 0.702
hERG 0.023
Ames 0.425
ROA 0.094
SkinSen 0.87
Carcinogencity 0.089
EI 0.007
Respiratory 0.016
NR-Aromatase 0.888
Antiviral No
Prediction 0.90455