Chemoinformaics analysis of TERPINEN-4-OL ACETATE


Molecular Weight 462.718 nRot 3
Heavy Atom Molecular Weight 416.35 nRig 25
Exact Molecular Weight 462.35 nRing 9
Solubility: LogS -6.546 nHRing 0
Solubility: LogP 7.374 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 9
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.7165
nHD 0 BPOL 48.7515
QED 0.313
Synth 6.708
Natural Product Likeliness 1.84
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.914
Pgp-sub 0
HIA 0.168
CACO-2 -5.123
MDCK 0.0000155
BBB 0.945
PPB 0.971688
VDSS 3.996
FU 0.0193719
CYP1A2-inh 0.022
CYP1A2-sub 0.285
CYP2c19-inh 0.186
CYP2c19-sub 0.958
CYP2c9-inh 0.137
CYP2c9-sub 0.626
CYP2d6-inh 0.112
CYP2d6-sub 0.487
CYP3a4-inh 0.59
CYP3a4-sub 0.794
CL 13.673
T12 0
hERG 0.002
Ames 0.001
ROA 0.168
SkinSen 0.017
Carcinogencity 0.019
EI 0.167
Respiratory 0.86
NR-Aromatase 0.787
Antiviral Yes
Prediction 0.633087