Chemoinformaics analysis of 7-epi-Silphiperfol-5-ene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.2 nHRing 0
Solubility: LogP 4.46 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.513
Synth 5.171
Natural Product Likeliness 2.862
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.007
CACO-2 -4.58
MDCK 0.0000147
BBB 0.546
PPB 0.971452
VDSS 2.415
FU 0.0353121
CYP1A2-inh 0.471
CYP1A2-sub 0.777
CYP2c19-inh 0.315
CYP2c19-sub 0.946
CYP2c9-inh 0.289
CYP2c9-sub 0.479
CYP2d6-inh 0.121
CYP2d6-sub 0.747
CYP3a4-inh 0.652
CYP3a4-sub 0.573
CL 16.794
T12 0.08
hERG 0.019
Ames 0.02
ROA 0.129
SkinSen 0.48
Carcinogencity 0.197
EI 0.279
Respiratory 0.538
NR-Aromatase 0.111
Antiviral Yes
Prediction 0.926264