Chemoinformaics analysis of 25-Hydroxy-33-methylpentatricontan-6-one


Molecular Weight 536.97 nRot 32
Heavy Atom Molecular Weight 464.394 nRig 28
Exact Molecular Weight 536.553 nRing 0
Solubility: LogS -2.739 nHRing 0
Solubility: LogP 0.981 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 109.733
nHD 1 BPOL 73.0989
QED 0.685
Synth 7.793
Natural Product Likeliness 3.616
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.156
Pgp-sub 0.284
HIA 0.025
CACO-2 -4.994
MDCK 0.0000588
BBB 0.517
PPB 0.242465
VDSS 1.594
FU 0.580718
CYP1A2-inh 0.003
CYP1A2-sub 0.721
CYP2c19-inh 0.003
CYP2c19-sub 0.882
CYP2c9-inh 0.002
CYP2c9-sub 0.028
CYP2d6-inh 0.003
CYP2d6-sub 0.437
CYP3a4-inh 0.018
CYP3a4-sub 0.525
CL 14.967
T12 0.031
hERG 0.035
Ames 0.067
ROA 0.595
SkinSen 0.057
Carcinogencity 0.026
EI 0.004
Respiratory 0.978
NR-Aromatase 0.017
Antiviral No
Prediction 0.64949