Chemoinformaics analysis of 21-Acetoxyfriedelan-3-one


Molecular Weight 484.765 nRot 1
Heavy Atom Molecular Weight 432.349 nRig 28
Exact Molecular Weight 484.392 nRing 5
Solubility: LogS -6.257 nHRing 0
Solubility: LogP 7.155 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 90.5192
nHD 0 BPOL 55.6388
QED 0.354
Synth 4.98
Natural Product Likeliness 2.659
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.993
Pgp-sub 0
HIA 0.037
CACO-2 -4.943
MDCK 0.0000136
BBB 0.086
PPB 0.929136
VDSS 1.117
FU 0.020859
CYP1A2-inh 0.025
CYP1A2-sub 0.294
CYP2c19-inh 0.044
CYP2c19-sub 0.937
CYP2c9-inh 0.135
CYP2c9-sub 0.053
CYP2d6-inh 0.035
CYP2d6-sub 0.105
CYP3a4-inh 0.662
CYP3a4-sub 0.66
CL 8.205
T12 0.116
hERG 0.915
Ames 0.006
ROA 0.828
SkinSen 0.918
Carcinogencity 0.272
EI 0.019
Respiratory 0.957
NR-Aromatase 0.346
Antiviral No
Prediction 0.677626