Chemoinformaics analysis of -Methyl-4-(prop-1-en-2-yl)benzene


Molecular Weight 132.206 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS -4.128 nHRing 0
Solubility: LogP 3.904 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 0 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 24.7015
nHD 0 BPOL 12.0385
QED 0.551
Synth 1.633
Natural Product Likeliness -0.016
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.344
MDCK 0.0000244
BBB 0.891
PPB 0.850011
VDSS 1.453
FU 0.184758
CYP1A2-inh 0.972
CYP1A2-sub 0.929
CYP2c19-inh 0.848
CYP2c19-sub 0.708
CYP2c9-inh 0.488
CYP2c9-sub 0.799
CYP2d6-inh 0.042
CYP2d6-sub 0.783
CYP3a4-inh 0.079
CYP3a4-sub 0.407
CL 10.755
T12 0.568
hERG 0.071
Ames 0.068
ROA 0.095
SkinSen 0.818
Carcinogencity 0.497
EI 0.991
Respiratory 0.052
NR-Aromatase 0.009
Antiviral No
Prediction 0.913835