Chemoinformaics analysis of 24-Methyldesmosterol


Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 24
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -7.404 nHRing 0
Solubility: LogP 3.635 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 0.458
Synth 2.405
Natural Product Likeliness 0.147
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.812
MDCK 0.0000245
BBB 0.58
PPB 0.951374
VDSS 0.544
FU 0.0166986
CYP1A2-inh 0.984
CYP1A2-sub 0.187
CYP2c19-inh 0.941
CYP2c19-sub 0.175
CYP2c9-inh 0.618
CYP2c9-sub 0.889
CYP2d6-inh 0.932
CYP2d6-sub 0.894
CYP3a4-inh 0.906
CYP3a4-sub 0.13
CL 13.475
T12 0.168
hERG 0.056
Ames 0.962
ROA 0.047
SkinSen 0.272
Carcinogencity 0.966
EI 0.58
Respiratory 0.349
NR-Aromatase 0.125
Antiviral No
Prediction 0.695432