Chemoinformaics analysis of alpha-Terpinyl acetate


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -2.946 nHRing 0
Solubility: LogP 4.019 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 0
No. of Hydrogen atom 20 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 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.501
Synth 3.211
Natural Product Likeliness 2.192
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.4
MDCK 0.0000225
BBB 0.932
PPB 0.915868
VDSS 1.829
FU 0.165896
CYP1A2-inh 0.436
CYP1A2-sub 0.111
CYP2c19-inh 0.164
CYP2c19-sub 0.743
CYP2c9-inh 0.129
CYP2c9-sub 0.55
CYP2d6-inh 0.015
CYP2d6-sub 0.186
CYP3a4-inh 0.036
CYP3a4-sub 0.258
CL 6.554
T12 0.439
hERG 0.006
Ames 0.002
ROA 0.01
SkinSen 0.921
Carcinogencity 0.861
EI 0.979
Respiratory 0.266
NR-Aromatase 0.004
Antiviral No
Prediction 0.529458