Chemoinformaics analysis of Methyl ganoderenate D


Molecular Weight 540.697 nRot 6
Heavy Atom Molecular Weight 496.345 nRig 27
Exact Molecular Weight 540.309 nRing 4
Solubility: LogS -4.554 nHRing 0
Solubility: LogP 3.385 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 88.3929
nHD 1 BPOL 50.2171
QED 0.349
Synth 5.136
Natural Product Likeliness 2.497
NR-PPAR-gamma 0.299
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0
HIA 0.024
CACO-2 -5.152
MDCK 0.0000188
BBB 0.957
PPB 0.79863
VDSS 0.467
FU 0.129161
CYP1A2-inh 0.007
CYP1A2-sub 0.738
CYP2c19-inh 0.398
CYP2c19-sub 0.959
CYP2c9-inh 0.479
CYP2c9-sub 0.389
CYP2d6-inh 0.006
CYP2d6-sub 0.214
CYP3a4-inh 0.86
CYP3a4-sub 0.781
CL 15.321
T12 0.37
hERG 0.001
Ames 0.022
ROA 0.734
SkinSen 0.024
Carcinogencity 0.245
EI 0.078
Respiratory 0.609
NR-Aromatase 0.658
Antiviral Yes
Prediction 0.835914