Chemoinformaics analysis of Ethyl geranyl ether


Molecular Weight 182.307 nRot 6
Heavy Atom Molecular Weight 160.131 nRig 2
Exact Molecular Weight 182.167 nRing 0
Solubility: LogS -4.136 nHRing 0
Solubility: LogP 4.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 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 22 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 35.5114
nHD 0 BPOL 23.8066
QED 0.449
Synth 2.64
Natural Product Likeliness 2.048
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.816
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.437
MDCK 0.000025
BBB 0.794
PPB 0.968152
VDSS 1.861
FU 0.0373095
CYP1A2-inh 0.789
CYP1A2-sub 0.231
CYP2c19-inh 0.426
CYP2c19-sub 0.656
CYP2c9-inh 0.184
CYP2c9-sub 0.199
CYP2d6-inh 0.033
CYP2d6-sub 0.14
CYP3a4-inh 0.051
CYP3a4-sub 0.226
CL 9.173
T12 0.439
hERG 0.016
Ames 0.002
ROA 0.005
SkinSen 0.929
Carcinogencity 0.058
EI 0.912
Respiratory 0.012
NR-Aromatase 0.007
Antiviral No
Prediction 0.634579