Chemoinformaics analysis of 2-(4-METHYLCYCLOHEX-3-EN-1-YL)PROPAN-2-YL FORMATE


Molecular Weight 182.263 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 182.131 nRing 1
Solubility: LogS -2.894 nHRing 0
Solubility: LogP 3.85 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.9763
nHD 0 BPOL 20.6617
QED 0.495
Synth 3.727
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.343
MDCK 0.0000309
BBB 0.998
PPB 0.788601
VDSS 2.79
FU 0.153374
CYP1A2-inh 0.4
CYP1A2-sub 0.239
CYP2c19-inh 0.247
CYP2c19-sub 0.609
CYP2c9-inh 0.122
CYP2c9-sub 0.661
CYP2d6-inh 0.016
CYP2d6-sub 0.298
CYP3a4-inh 0.045
CYP3a4-sub 0.239
CL 7.017
T12 0.501
hERG 0.004
Ames 0.003
ROA 0.017
SkinSen 0.605
Carcinogencity 0.956
EI 0.818
Respiratory 0.707
NR-Aromatase 0.005
Antiviral No
Prediction 0.801566