Chemoinformaics analysis of CAMPESTEROL GLUCOSIDE


Molecular Weight 562.832 nRot 8
Heavy Atom Molecular Weight 504.368 nRig 26
Exact Molecular Weight 562.423 nRing 5
Solubility: LogS -4.3 nHRing 1
Solubility: LogP 5.584 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 98 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 100.266
nHD 4 BPOL 61.658
QED 0.293
Synth 4.951
Natural Product Likeliness 2.685
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.137
Pgp-sub 0.005
HIA 0.02
CACO-2 -4.796
MDCK 0.00002
BBB 0.057
PPB 0.979776
VDSS 1.512
FU 0.0227032
CYP1A2-inh 0.003
CYP1A2-sub 0.339
CYP2c19-inh 0.008
CYP2c19-sub 0.908
CYP2c9-inh 0.038
CYP2c9-sub 0.161
CYP2d6-inh 0
CYP2d6-sub 0.304
CYP3a4-inh 0.069
CYP3a4-sub 0.416
CL 6.257
T12 0.018
hERG 0.027
Ames 0.076
ROA 0.057
SkinSen 0.02
Carcinogencity 0.05
EI 0.005
Respiratory 0.634
NR-Aromatase 0.071
Antiviral No
Prediction 0.578274