Chemoinformaics analysis of 6BETA-HYDROXYCAMPEST-4-ENE-3-ONE


Molecular Weight 414.674 nRot 5
Heavy Atom Molecular Weight 368.306 nRig 22
Exact Molecular Weight 414.35 nRing 4
Solubility: LogS -6.324 nHRing 0
Solubility: LogP 6.044 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 79.0365
nHD 1 BPOL 47.0155
QED 0.48
Synth 4.474
Natural Product Likeliness 2.392
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.903
Pgp-sub 0
HIA 0.005
CACO-2 -4.918
MDCK 0.00000991
BBB 0.978
PPB 0.985618
VDSS 1.457
FU 0.0173497
CYP1A2-inh 0.048
CYP1A2-sub 0.576
CYP2c19-inh 0.066
CYP2c19-sub 0.948
CYP2c9-inh 0.106
CYP2c9-sub 0.259
CYP2d6-inh 0.001
CYP2d6-sub 0.616
CYP3a4-inh 0.139
CYP3a4-sub 0.643
CL 21.251
T12 0.065
hERG 0.034
Ames 0.02
ROA 0.301
SkinSen 0.043
Carcinogencity 0.024
EI 0.009
Respiratory 0.795
NR-Aromatase 0.012
Antiviral No
Prediction 0.657982