Chemoinformaics analysis of Benzene, 1-methoxy-4-(1-methyl-2-propenyl)-


Molecular Weight 162.232 nRot 3
Heavy Atom Molecular Weight 148.12 nRig 7
Exact Molecular Weight 162.104 nRing 1
Solubility: LogS -4.013 nHRing 0
Solubility: LogP 3.547 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 11 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 28.5071
nHD 0 BPOL 15.7809
QED 0.621
Synth 2.417
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.386
MDCK 0.000019
BBB 0.501
PPB 0.950417
VDSS 1.263
FU 0.0279462
CYP1A2-inh 0.938
CYP1A2-sub 0.959
CYP2c19-inh 0.911
CYP2c19-sub 0.875
CYP2c9-inh 0.534
CYP2c9-sub 0.872
CYP2d6-inh 0.68
CYP2d6-sub 0.923
CYP3a4-inh 0.777
CYP3a4-sub 0.598
CL 5.625
T12 0.195
hERG 0.022
Ames 0.24
ROA 0.057
SkinSen 0.108
Carcinogencity 0.392
EI 0.916
Respiratory 0.086
NR-Aromatase 0.008
Antiviral No
Prediction 0.771762