Chemoinformaics analysis of 4,14,24-Trimethyl-5alpha-cholest-8-en-3beta-ol


Molecular Weight 428.745 nRot 5
Heavy Atom Molecular Weight 376.329 nRig 20
Exact Molecular Weight 428.402 nRing 4
Solubility: LogS -6.844 nHRing 0
Solubility: LogP 7.418 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 85.5752
nHD 1 BPOL 52.1668
QED 0.436
Synth 4.735
Natural Product Likeliness 3.075
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.94
Pgp-sub 0
HIA 0.007
CACO-2 -4.843
MDCK 0.00000742
BBB 0.333
PPB 0.965732
VDSS 2.927
FU 0.0146535
CYP1A2-inh 0.033
CYP1A2-sub 0.546
CYP2c19-inh 0.056
CYP2c19-sub 0.983
CYP2c9-inh 0.083
CYP2c9-sub 0.373
CYP2d6-inh 0.007
CYP2d6-sub 0.575
CYP3a4-inh 0.265
CYP3a4-sub 0.924
CL 17.297
T12 0.008
hERG 0.037
Ames 0.054
ROA 0.056
SkinSen 0.308
Carcinogencity 0.024
EI 0.012
Respiratory 0.592
NR-Aromatase 0.171
Antiviral No
Prediction 0.735315