Chemoinformaics analysis of friedelin-27-oic acid


Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -5.409 nHRing 0
Solubility: LogP 6.288 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 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 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 2 APOL 84.5121
nHD 1 BPOL 49.8899
QED 0.444
Synth 4.955
Natural Product Likeliness 2.741
NR-PPAR-gamma 0.868
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.077
CACO-2 -5.242
MDCK 0.00000983
BBB 0.554
PPB 0.972675
VDSS 1.055
FU 0.0249939
CYP1A2-inh 0.006
CYP1A2-sub 0.719
CYP2c19-inh 0.022
CYP2c19-sub 0.956
CYP2c9-inh 0.095
CYP2c9-sub 0.565
CYP2d6-inh 0.004
CYP2d6-sub 0.373
CYP3a4-inh 0.115
CYP3a4-sub 0.178
CL 8.741
T12 0.069
hERG 0.005
Ames 0.028
ROA 0.314
SkinSen 0.042
Carcinogencity 0.024
EI 0.492
Respiratory 0.88
NR-Aromatase 0.774
Antiviral No
Prediction 0.683445