Chemoinformaics analysis of Alloimperatorin Methyl Ether


Molecular Weight 284.311 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 17
Exact Molecular Weight 284.105 nRing 3
Solubility: LogS -5.309 nHRing 2
Solubility: LogP 4.113 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 42.2667
nHD 0 BPOL 22.1273
QED 0.537
Synth 2.868
Natural Product Likeliness 1.819
NR-PPAR-gamma 0.163
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.026
HIA 0.019
CACO-2 -4.755
MDCK 0.0000214
BBB 0.014
PPB 0.766565
VDSS 1.2
FU 0.155201
CYP1A2-inh 0.964
CYP1A2-sub 0.748
CYP2c19-inh 0.936
CYP2c19-sub 0.184
CYP2c9-inh 0.804
CYP2c9-sub 0.814
CYP2d6-inh 0.64
CYP2d6-sub 0.584
CYP3a4-inh 0.603
CYP3a4-sub 0.188
CL 14.09
T12 0.379
hERG 0.022
Ames 0.111
ROA 0.37
SkinSen 0.193
Carcinogencity 0.827
EI 0.061
Respiratory 0.949
NR-Aromatase 0.827
Antiviral Yes
Prediction 0.716723