Chemoinformaics analysis of 24-Methylene-24-dihydrolanosterol acetate


Molecular Weight 482.793 nRot 6
Heavy Atom Molecular Weight 428.361 nRig 22
Exact Molecular Weight 482.412 nRing 4
Solubility: LogS -6.799 nHRing 0
Solubility: LogP 7.572 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 92.7208
nHD 0 BPOL 56.7772
QED 0.278
Synth 4.67
Natural Product Likeliness 3.283
NR-PPAR-gamma 0.444
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.964
Pgp-sub 0
HIA 0.011
CACO-2 -4.754
MDCK 0.0000104
BBB 0.126
PPB 0.969336
VDSS 2.234
FU 0.0173151
CYP1A2-inh 0.022
CYP1A2-sub 0.506
CYP2c19-inh 0.07
CYP2c19-sub 0.98
CYP2c9-inh 0.094
CYP2c9-sub 0.618
CYP2d6-inh 0.026
CYP2d6-sub 0.73
CYP3a4-inh 0.354
CYP3a4-sub 0.843
CL 5.502
T12 0.005
hERG 0.005
Ames 0.016
ROA 0.022
SkinSen 0.021
Carcinogencity 0.019
EI 0.15
Respiratory 0.595
NR-Aromatase 0.305
Antiviral No
Prediction 0.677521