Chemoinformaics analysis of cis-Limonene 1,2 oxide


Molecular Weight 186.339 nRot 7
Heavy Atom Molecular Weight 160.131 nRig 0
Exact Molecular Weight 186.198 nRing 0
Solubility: LogS -3.99 nHRing 0
Solubility: LogP 4.214 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 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 26 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 38.1786
nHD 0 BPOL 27.8194
QED 0.586
Synth 3.208
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.108
Pgp-sub 0.019
HIA 0.002
CACO-2 -4.23
MDCK 0.0000172
BBB 0.378
PPB 0.927034
VDSS 1.349
FU 0.0415746
CYP1A2-inh 0.145
CYP1A2-sub 0.76
CYP2c19-inh 0.048
CYP2c19-sub 0.948
CYP2c9-inh 0.086
CYP2c9-sub 0.294
CYP2d6-inh 0.008
CYP2d6-sub 0.507
CYP3a4-inh 0.091
CYP3a4-sub 0.471
CL 9.822
T12 0.214
hERG 0.04
Ames 0.008
ROA 0.019
SkinSen 0.48
Carcinogencity 0.153
EI 0.979
Respiratory 0.077
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.52804