Chemoinformaics analysis of 14-HYDROXY-10,14-DIMETHYLHEXADECAN-2-ONE


Molecular Weight 284.484 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 6
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -4.126 nHRing 0
Solubility: LogP 4.04 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 55.6685
nHD 1 BPOL 36.9835
QED 0.462
Synth 2.624
Natural Product Likeliness 1.663
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.911
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.543
MDCK 0.000037
BBB 0.764
PPB 0.952347
VDSS 0.741
FU 0.0405212
CYP1A2-inh 0.448
CYP1A2-sub 0.396
CYP2c19-inh 0.233
CYP2c19-sub 0.164
CYP2c9-inh 0.163
CYP2c9-sub 0.919
CYP2d6-inh 0.035
CYP2d6-sub 0.209
CYP3a4-inh 0.346
CYP3a4-sub 0.175
CL 7.004
T12 0.567
hERG 0.037
Ames 0.017
ROA 0.015
SkinSen 0.947
Carcinogencity 0.415
EI 0.901
Respiratory 0.321
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.646287