Chemoinformaics analysis of SERRAT-14-ENE-3BETA,21ALPHA-DIOL


Molecular Weight 442.728 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -3.656 nHRing 0
Solubility: LogP 6.345 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 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 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
QED 0.391
Synth 4.777
Natural Product Likeliness 2.721
NR-PPAR-gamma 0.331
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.259
Pgp-sub 0
HIA 0.007
CACO-2 -4.817
MDCK 0.00000964
BBB 0.928
PPB 0.950278
VDSS 1.376
FU 0.0307407
CYP1A2-inh 0.022
CYP1A2-sub 0.155
CYP2c19-inh 0.044
CYP2c19-sub 0.897
CYP2c9-inh 0.099
CYP2c9-sub 0.47
CYP2d6-inh 0.011
CYP2d6-sub 0.843
CYP3a4-inh 0.099
CYP3a4-sub 0.204
CL 16.279
T12 0.014
hERG 0.002
Ames 0.008
ROA 0.043
SkinSen 0.022
Carcinogencity 0.007
EI 0.244
Respiratory 0.962
NR-Aromatase 0.424
Antiviral No
Prediction 0.668992