Chemoinformaics analysis of 3-OXOFRIEDELAN-29-OIC-ACID


Molecular Weight 454.695 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 454.345 nRing 5
Solubility: LogS -5.179 nHRing 0
Solubility: LogP 6.402 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 47.8835
QED 0.419
Synth 4.554
Natural Product Likeliness 3.305
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.07
CACO-2 -5.292
MDCK 0.0000111
BBB 0.437
PPB 0.978659
VDSS 0.88
FU 0.0389869
CYP1A2-inh 0.008
CYP1A2-sub 0.641
CYP2c19-inh 0.039
CYP2c19-sub 0.956
CYP2c9-inh 0.147
CYP2c9-sub 0.917
CYP2d6-inh 0.018
CYP2d6-sub 0.586
CYP3a4-inh 0.159
CYP3a4-sub 0.251
CL 2.017
T12 0.048
hERG 0.001
Ames 0.036
ROA 0.148
SkinSen 0.009
Carcinogencity 0.194
EI 0.42
Respiratory 0.975
NR-Aromatase 0.751
Antiviral Yes
Prediction 0.568721