Chemoinformaics analysis of Methyl ganoderenate A


Molecular Weight 528.686 nRot 5
Heavy Atom Molecular Weight 484.334 nRig 26
Exact Molecular Weight 528.309 nRing 4
Solubility: LogS -4.468 nHRing 0
Solubility: LogP 2.971 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 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 31 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 86.7229
nHD 2 BPOL 49.3491
QED 0.418
Synth 5.228
Natural Product Likeliness 2.95
NR-PPAR-gamma 0.29
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0.004
HIA 0.063
CACO-2 -5.102
MDCK 0.0000176
BBB 0.98
PPB 0.772259
VDSS 0.379
FU 0.167083
CYP1A2-inh 0.004
CYP1A2-sub 0.72
CYP2c19-inh 0.11
CYP2c19-sub 0.952
CYP2c9-inh 0.232
CYP2c9-sub 0.301
CYP2d6-inh 0.002
CYP2d6-sub 0.324
CYP3a4-inh 0.617
CYP3a4-sub 0.554
CL 14.047
T12 0.366
hERG 0.003
Ames 0.021
ROA 0.654
SkinSen 0.029
Carcinogencity 0.134
EI 0.011
Respiratory 0.846
NR-Aromatase 0.361
Antiviral Yes
Prediction 0.827393