Chemoinformaics analysis of 3-Phenylpropyl cyclohexanecarboxylate


Molecular Weight 246.35 nRot 5
Heavy Atom Molecular Weight 224.174 nRig 13
Exact Molecular Weight 246.162 nRing 2
Solubility: LogS -5.327 nHRing 0
Solubility: LogP 4.72 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 42.9934
nHD 0 BPOL 24.6746
QED 0.584
Synth 1.659
Natural Product Likeliness -0.326
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.055
Pgp-sub 0
HIA 0.002
CACO-2 -4.665
MDCK 0.0000264
BBB 0.926
PPB 0.918358
VDSS 2.663
FU 0.0341503
CYP1A2-inh 0.927
CYP1A2-sub 0.421
CYP2c19-inh 0.878
CYP2c19-sub 0.065
CYP2c9-inh 0.79
CYP2c9-sub 0.26
CYP2d6-inh 0.168
CYP2d6-sub 0.142
CYP3a4-inh 0.378
CYP3a4-sub 0.277
CL 7.637
T12 0.285
hERG 0.432
Ames 0.025
ROA 0.049
SkinSen 0.949
Carcinogencity 0.254
EI 0.935
Respiratory 0.419
NR-Aromatase 0.201
Antiviral Yes
Prediction 0.750791