Chemoinformaics analysis of 2,4-METHYLENE-CHOLESTEROL


Molecular Weight 410.686 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 22
Exact Molecular Weight 410.355 nRing 4
Solubility: LogS -6.273 nHRing 0
Solubility: LogP 6.866 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 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 29 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 79.9045
nHD 1 BPOL 46.1475
QED 0.46
Synth 4.743
Natural Product Likeliness 2.313
NR-PPAR-gamma 0.099
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.703
Pgp-sub 0
HIA 0.004
CACO-2 -4.807
MDCK 0.00000738
BBB 0.77
PPB 0.974248
VDSS 2.05
FU 0.0118246
CYP1A2-inh 0.061
CYP1A2-sub 0.414
CYP2c19-inh 0.172
CYP2c19-sub 0.91
CYP2c9-inh 0.199
CYP2c9-sub 0.229
CYP2d6-inh 0.038
CYP2d6-sub 0.539
CYP3a4-inh 0.243
CYP3a4-sub 0.375
CL 7.287
T12 0.014
hERG 0.283
Ames 0.031
ROA 0.252
SkinSen 0.571
Carcinogencity 0.146
EI 0.01
Respiratory 0.967
NR-Aromatase 0.095
Antiviral No
Prediction 0.521156