Chemoinformaics analysis of (+)-trans-Limonene 1,2-epoxide


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.714 nHRing 1
Solubility: LogP 3.119 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.415
Synth 3.909
Natural Product Likeliness 3.61
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.357
MDCK 0.0000263
BBB 0.89
PPB 0.4674
VDSS 1.476
FU 0.485
CYP1A2-inh 0.103
CYP1A2-sub 0.608
CYP2c19-inh 0.038
CYP2c19-sub 0.907
CYP2c9-inh 0.027
CYP2c9-sub 0.211
CYP2d6-inh 0.008
CYP2d6-sub 0.863
CYP3a4-inh 0.113
CYP3a4-sub 0.35
CL 15.407
T12 0.272
hERG 0.038
Ames 0.016
ROA 0.079
SkinSen 0.486
Carcinogencity 0.778
EI 0.977
Respiratory 0.963
NR-Aromatase 0.008
Antiviral No
Prediction 0.944709