Chemoinformaics analysis of (5-METHYL-2-PROP-1-EN-2-YLHEX-4-ENYL) ACETATE


Molecular Weight 196.29 nRot 5
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 196.146 nRing 0
Solubility: LogS -6.066 nHRing 0
Solubility: LogP 6.263 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.282
Synth 1.955
Natural Product Likeliness 0.416
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.009
HIA 0.002
CACO-2 -4.718
MDCK 0.0000237
BBB 0.672
PPB 0.972611
VDSS 1.093
FU 0.0240331
CYP1A2-inh 0.836
CYP1A2-sub 0.195
CYP2c19-inh 0.562
CYP2c19-sub 0.104
CYP2c9-inh 0.377
CYP2c9-sub 0.938
CYP2d6-inh 0.069
CYP2d6-sub 0.068
CYP3a4-inh 0.377
CYP3a4-sub 0.09
CL 4.881
T12 0.229
hERG 0.056
Ames 0.007
ROA 0.034
SkinSen 0.96
Carcinogencity 0.2
EI 0.976
Respiratory 0.61
NR-Aromatase 0.259
Antiviral No
Prediction 0.667874