Chemoinformaics analysis of 4alpha-Hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol


Molecular Weight 414.674 nRot 5
Heavy Atom Molecular Weight 368.306 nRig 21
Exact Molecular Weight 414.35 nRing 4
Solubility: LogS -5.747 nHRing 0
Solubility: LogP 6.329 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 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 79.0365
nHD 2 BPOL 46.1475
QED 0.493
Synth 4.668
Natural Product Likeliness 3.402
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.708
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.753
MDCK 0.000012
BBB 0.577
PPB 0.965729
VDSS 2.809
FU 0.0115658
CYP1A2-inh 0.055
CYP1A2-sub 0.482
CYP2c19-inh 0.044
CYP2c19-sub 0.877
CYP2c9-inh 0.133
CYP2c9-sub 0.541
CYP2d6-inh 0.003
CYP2d6-sub 0.831
CYP3a4-inh 0.161
CYP3a4-sub 0.506
CL 19.344
T12 0.018
hERG 0.073
Ames 0.024
ROA 0.063
SkinSen 0.103
Carcinogencity 0.031
EI 0.009
Respiratory 0.693
NR-Aromatase 0.058
Antiviral No
Prediction 0.611991