Chemoinformaics analysis of Silphiperfol-6-en-5-one


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 26
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -6.614 nHRing 0
Solubility: LogP 7.087 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 1 BPOL 22.0706
QED 0.387
Synth 4.669
Natural Product Likeliness 2.792
NR-PPAR-gamma 0.167
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.133
Pgp-sub 0
HIA 0.017
CACO-2 -4.966
MDCK 0.0000072
BBB 0.619
PPB 0.989167
VDSS 1.794
FU 0.0163926
CYP1A2-inh 0.031
CYP1A2-sub 0.611
CYP2c19-inh 0.079
CYP2c19-sub 0.974
CYP2c9-inh 0.101
CYP2c9-sub 0.282
CYP2d6-inh 0.077
CYP2d6-sub 0.561
CYP3a4-inh 0.193
CYP3a4-sub 0.858
CL 16.446
T12 0.031
hERG 0.002
Ames 0.021
ROA 0.278
SkinSen 0.014
Carcinogencity 0.053
EI 0.291
Respiratory 0.967
NR-Aromatase 0.617
Antiviral Yes
Prediction 0.791829