Chemoinformaics analysis of CAMPEST-7-EN-BETA-OL


Molecular Weight 398.675 nRot 5
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.882 nHRing 0
Solubility: LogP 7.098 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 4.506
Natural Product Likeliness 2.675
NR-PPAR-gamma 0.062
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.406
Pgp-sub 0
HIA 0.005
CACO-2 -4.749
MDCK 0.00000617
BBB 0.979
PPB 0.988613
VDSS 1.391
FU 0.0143565
CYP1A2-inh 0.06
CYP1A2-sub 0.538
CYP2c19-inh 0.088
CYP2c19-sub 0.938
CYP2c9-inh 0.116
CYP2c9-sub 0.205
CYP2d6-inh 0.008
CYP2d6-sub 0.69
CYP3a4-inh 0.277
CYP3a4-sub 0.61
CL 18.258
T12 0.018
hERG 0.011
Ames 0.012
ROA 0.051
SkinSen 0.024
Carcinogencity 0.046
EI 0.012
Respiratory 0.97
NR-Aromatase 0.023
Antiviral No
Prediction 0.695432