Chemoinformaics analysis of gamma-Terpinyl acetate


Molecular Weight 196.29 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -2.827 nHRing 0
Solubility: LogP 3.263 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.475
Synth 3.127
Natural Product Likeliness 2.171
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.5
MDCK 0.0000218
BBB 0.691
PPB 0.939812
VDSS 2.264
FU 0.0738743
CYP1A2-inh 0.492
CYP1A2-sub 0.119
CYP2c19-inh 0.202
CYP2c19-sub 0.761
CYP2c9-inh 0.197
CYP2c9-sub 0.761
CYP2d6-inh 0.031
CYP2d6-sub 0.121
CYP3a4-inh 0.019
CYP3a4-sub 0.216
CL 8.268
T12 0.422
hERG 0.012
Ames 0.004
ROA 0.008
SkinSen 0.417
Carcinogencity 0.569
EI 0.969
Respiratory 0.078
NR-Aromatase 0.006
Antiviral No
Prediction 0.532458