Chemoinformaics analysis of ALPHA-TERPENYL-ACETATE


Molecular Weight 212.289 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 7
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -2.341 nHRing 0
Solubility: LogP 2.336 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 35.7819
nHD 1 BPOL 22.6681
QED 0.563
Synth 3.83
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.018
HIA 0.076
CACO-2 -4.347
MDCK 0.0000241
BBB 0.983
PPB 0.584883
VDSS 1.14
FU 0.537447
CYP1A2-inh 0.047
CYP1A2-sub 0.103
CYP2c19-inh 0.025
CYP2c19-sub 0.751
CYP2c9-inh 0.02
CYP2c9-sub 0.511
CYP2d6-inh 0.01
CYP2d6-sub 0.289
CYP3a4-inh 0.017
CYP3a4-sub 0.268
CL 7.893
T12 0.562
hERG 0.008
Ames 0.004
ROA 0.016
SkinSen 0.45
Carcinogencity 0.704
EI 0.95
Respiratory 0.503
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.581525