Chemoinformaics analysis of (4-METHYL-1-PROPAN-2-YLCYCLOHEX-3-EN-1-YL) ACETATE


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -2.877 nHRing 0
Solubility: LogP 3.296 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0.501
Synth 3.686
Natural Product Likeliness 2.772
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.33
MDCK 0.0000249
BBB 0.524
PPB 0.889241
VDSS 1.633
FU 0.18995
CYP1A2-inh 0.147
CYP1A2-sub 0.107
CYP2c19-inh 0.056
CYP2c19-sub 0.833
CYP2c9-inh 0.039
CYP2c9-sub 0.204
CYP2d6-inh 0.017
CYP2d6-sub 0.148
CYP3a4-inh 0.062
CYP3a4-sub 0.31
CL 7.26
T12 0.455
hERG 0.012
Ames 0.01
ROA 0.023
SkinSen 0.817
Carcinogencity 0.761
EI 0.728
Respiratory 0.024
NR-Aromatase 0.008
Antiviral No
Prediction 0.526458