Chemoinformaics analysis of Tetrahydrogeranyl acetone


Molecular Weight 212.333 nRot 8
Heavy Atom Molecular Weight 188.141 nRig 2
Exact Molecular Weight 212.178 nRing 0
Solubility: LogS -2.95 nHRing 0
Solubility: LogP 3.132 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 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.317
nHD 0 BPOL 25.813
QED 0.578
Synth 2.83
Natural Product Likeliness 1.193
NR-PPAR-gamma 0.269
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.361
Pgp-sub 0.019
HIA 0.007
CACO-2 -4.497
MDCK 0.0000267
BBB 0.986
PPB 0.583603
VDSS 0.711
FU 0.320965
CYP1A2-inh 0.316
CYP1A2-sub 0.541
CYP2c19-inh 0.379
CYP2c19-sub 0.784
CYP2c9-inh 0.689
CYP2c9-sub 0.958
CYP2d6-inh 0.004
CYP2d6-sub 0.21
CYP3a4-inh 0.056
CYP3a4-sub 0.231
CL 9.363
T12 0.841
hERG 0.015
Ames 0.018
ROA 0.022
SkinSen 0.927
Carcinogencity 0.037
EI 0.984
Respiratory 0.965
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.769256