Chemoinformaics analysis of 4alpha-Methyl-5alpha-cholesta-7,24-dien-3beta-ol


Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.947 nHRing 0
Solubility: LogP 7.38 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 1 BPOL 46.1475
QED 0.484
Synth 4.609
Natural Product Likeliness 3.156
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.045
Pgp-sub 0
HIA 0.03
CACO-2 -4.663
MDCK 0.00000697
BBB 0.898
PPB 0.995644
VDSS 3.021
FU 0.0165736
CYP1A2-inh 0.094
CYP1A2-sub 0.343
CYP2c19-inh 0.07
CYP2c19-sub 0.889
CYP2c9-inh 0.124
CYP2c9-sub 0.443
CYP2d6-inh 0.007
CYP2d6-sub 0.647
CYP3a4-inh 0.221
CYP3a4-sub 0.349
CL 21.485
T12 0.008
hERG 0.025
Ames 0.019
ROA 0.139
SkinSen 0.035
Carcinogencity 0.034
EI 0.009
Respiratory 0.832
NR-Aromatase 0.006
Antiviral No
Prediction 0.657982