Chemoinformaics analysis of BENZENE, (1-METHYL-1-PROPENYL)-, (E)-


Molecular Weight 132.206 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS -3.265 nHRing 0
Solubility: LogP 3.32 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 0.55
Synth 1.823
Natural Product Likeliness 0.592
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.023
HIA 0.003
CACO-2 -4.177
MDCK 0.0000175
BBB 0.539
PPB 0.875024
VDSS 2.534
FU 0.147436
CYP1A2-inh 0.984
CYP1A2-sub 0.923
CYP2c19-inh 0.843
CYP2c19-sub 0.653
CYP2c9-inh 0.336
CYP2c9-sub 0.766
CYP2d6-inh 0.138
CYP2d6-sub 0.278
CYP3a4-inh 0.062
CYP3a4-sub 0.382
CL 11.14
T12 0.828
hERG 0.063
Ames 0.014
ROA 0.024
SkinSen 0.835
Carcinogencity 0.215
EI 0.99
Respiratory 0.065
NR-Aromatase 0.006
Antiviral No
Prediction 0.89896