Chemoinformaics analysis of 24-Ethylcholestan-3-ol


Molecular Weight 416.734 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 416.402 nRing 4
Solubility: LogS -7.046 nHRing 0
Solubility: LogP 8.368 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 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 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 83.9052
nHD 1 BPOL 52.1668
QED 0.463
Synth 4.371
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.865
Pgp-sub 0.012
HIA 0.003
CACO-2 -4.759
MDCK 0.0000138
BBB 0.128
PPB 0.951959
VDSS 1.442
FU 0.0139535
CYP1A2-inh 0.079
CYP1A2-sub 0.563
CYP2c19-inh 0.088
CYP2c19-sub 0.939
CYP2c9-inh 0.148
CYP2c9-sub 0.173
CYP2d6-inh 0.013
CYP2d6-sub 0.287
CYP3a4-inh 0.316
CYP3a4-sub 0.841
CL 11.926
T12 0.034
hERG 0.935
Ames 0.003
ROA 0.008
SkinSen 0.961
Carcinogencity 0.027
EI 0.819
Respiratory 0.121
NR-Aromatase 0.02
Antiviral No
Prediction 0.700518