Chemoinformaics analysis of 4alpha-Methylzymosterol


Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.738 nHRing 0
Solubility: LogP 7.225 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 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
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 0.481
Synth 4.612
Natural Product Likeliness 3.413
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.75
Pgp-sub 0
HIA 0.007
CACO-2 -4.782
MDCK 0.00000891
BBB 0.476
PPB 0.96964
VDSS 4.25
FU 0.0121074
CYP1A2-inh 0.071
CYP1A2-sub 0.463
CYP2c19-inh 0.067
CYP2c19-sub 0.945
CYP2c9-inh 0.112
CYP2c9-sub 0.657
CYP2d6-inh 0.005
CYP2d6-sub 0.857
CYP3a4-inh 0.181
CYP3a4-sub 0.546
CL 20.604
T12 0.01
hERG 0.056
Ames 0.027
ROA 0.103
SkinSen 0.087
Carcinogencity 0.031
EI 0.009
Respiratory 0.594
NR-Aromatase 0.032
Antiviral No
Prediction 0.689794