Chemoinformaics analysis of Acetoxychavicol-Acetate


Molecular Weight 234.251 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 9
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS -2.616 nHRing 0
Solubility: LogP 1.874 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
QED 0.456
Synth 2.745
Natural Product Likeliness 1.109
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.009
CACO-2 -4.547
MDCK 0.0000293
BBB 0.989
PPB 0.718901
VDSS 0.354
FU 0.406157
CYP1A2-inh 0.239
CYP1A2-sub 0.089
CYP2c19-inh 0.397
CYP2c19-sub 0.414
CYP2c9-inh 0.253
CYP2c9-sub 0.899
CYP2d6-inh 0.009
CYP2d6-sub 0.36
CYP3a4-inh 0.143
CYP3a4-sub 0.352
CL 1.229
T12 0.509
hERG 0.012
Ames 0.94
ROA 0.239
SkinSen 0.078
Carcinogencity 0.809
EI 0.255
Respiratory 0.914
NR-Aromatase 0.01
Antiviral No
Prediction 0.567497