Chemoinformaics analysis of 4-(4-Methyl-cyclohex-3-enyl)-pent-3-en-2-one


Molecular Weight 178.275 nRot 2
Heavy Atom Molecular Weight 160.131 nRig 8
Exact Molecular Weight 178.136 nRing 1
Solubility: LogS -3.129 nHRing 0
Solubility: LogP 3.034 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 1 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.8443
nHD 0 BPOL 18.9257
QED 0.468
Synth 3.326
Natural Product Likeliness 1.717
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.394
MDCK 0.0000272
BBB 0.195
PPB 0.950666
VDSS 2.543
FU 0.0461022
CYP1A2-inh 0.486
CYP1A2-sub 0.475
CYP2c19-inh 0.746
CYP2c19-sub 0.847
CYP2c9-inh 0.291
CYP2c9-sub 0.678
CYP2d6-inh 0.08
CYP2d6-sub 0.324
CYP3a4-inh 0.038
CYP3a4-sub 0.35
CL 5.978
T12 0.689
hERG 0.008
Ames 0.017
ROA 0.011
SkinSen 0.94
Carcinogencity 0.944
EI 0.979
Respiratory 0.825
NR-Aromatase 0.01
Antiviral No
Prediction 0.775394