Chemoinformaics analysis of Hex-3-enyl benzoate


Molecular Weight 204.269 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -4.619 nHRing 0
Solubility: LogP 3.856 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.9827
nHD 0 BPOL 18.6553
QED 0.418
Synth 1.879
Natural Product Likeliness 0.587
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.005
CACO-2 -4.349
MDCK 0.0000208
BBB 0.089
PPB 0.993073
VDSS 0.879
FU 0.0123418
CYP1A2-inh 0.982
CYP1A2-sub 0.487
CYP2c19-inh 0.919
CYP2c19-sub 0.069
CYP2c9-inh 0.531
CYP2c9-sub 0.683
CYP2d6-inh 0.284
CYP2d6-sub 0.388
CYP3a4-inh 0.2
CYP3a4-sub 0.149
CL 6.602
T12 0.858
hERG 0.078
Ames 0.004
ROA 0.007
SkinSen 0.901
Carcinogencity 0.137
EI 0.992
Respiratory 0.082
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.576734