Chemoinformaics analysis of o-Isopropenyltoluene


Molecular Weight 132.206 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS -3.74 nHRing 0
Solubility: LogP 3.704 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 1.82
Natural Product Likeliness 0.104
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 -4.303
MDCK 0.0000298
BBB 0.836
PPB 0.864034
VDSS 1.274
FU 0.158819
CYP1A2-inh 0.958
CYP1A2-sub 0.91
CYP2c19-inh 0.786
CYP2c19-sub 0.68
CYP2c9-inh 0.331
CYP2c9-sub 0.722
CYP2d6-inh 0.078
CYP2d6-sub 0.808
CYP3a4-inh 0.066
CYP3a4-sub 0.321
CL 11.417
T12 0.449
hERG 0.036
Ames 0.102
ROA 0.09
SkinSen 0.823
Carcinogencity 0.607
EI 0.995
Respiratory 0.039
NR-Aromatase 0.009
Antiviral No
Prediction 0.908835