Chemoinformaics analysis of 4-Campestene-3-one ? - Sitosterol


Molecular Weight 398.675 nRot 5
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.879 nHRing 0
Solubility: LogP 7.277 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 78.2345
nHD 0 BPOL 47.0155
QED 0.431
Synth 4.376
Natural Product Likeliness 2.584
NR-PPAR-gamma 0.413
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.619
Pgp-sub 0
HIA 0.004
CACO-2 -4.82
MDCK 0.00000731
BBB 0.982
PPB 0.988364
VDSS 1.726
FU 0.0178811
CYP1A2-inh 0.058
CYP1A2-sub 0.513
CYP2c19-inh 0.096
CYP2c19-sub 0.956
CYP2c9-inh 0.108
CYP2c9-sub 0.367
CYP2d6-inh 0.004
CYP2d6-sub 0.444
CYP3a4-inh 0.224
CYP3a4-sub 0.783
CL 17.109
T12 0.041
hERG 0.057
Ames 0.027
ROA 0.04
SkinSen 0.123
Carcinogencity 0.08
EI 0.013
Respiratory 0.957
NR-Aromatase 0.024
Antiviral No
Prediction 0.695432