Chemoinformaics analysis of 24-METHYLCHOLESTA-5,24-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 -6.818 nHRing 0
Solubility: LogP 7.42 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 0.481
Synth 4.406
Natural Product Likeliness 2.75
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.637
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.72
MDCK 0.0000105
BBB 0.862
PPB 0.970897
VDSS 3.613
FU 0.0173799
CYP1A2-inh 0.064
CYP1A2-sub 0.384
CYP2c19-inh 0.069
CYP2c19-sub 0.937
CYP2c9-inh 0.13
CYP2c9-sub 0.417
CYP2d6-inh 0.007
CYP2d6-sub 0.284
CYP3a4-inh 0.182
CYP3a4-sub 0.372
CL 19.984
T12 0.016
hERG 0.031
Ames 0.016
ROA 0.014
SkinSen 0.083
Carcinogencity 0.048
EI 0.01
Respiratory 0.34
NR-Aromatase 0.012
Antiviral No
Prediction 0.695432