Chemoinformaics analysis of D-10-Hydroxy-Palmitone


Molecular Weight 450.836 nRot 28
Heavy Atom Molecular Weight 388.34 nRig 1
Exact Molecular Weight 450.48 nRing 0
Solubility: LogS -7.516 nHRing 0
Solubility: LogP 12.57 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 93.9132
nHD 0 BPOL 63.0668
QED 0.108
Synth 1.699
Natural Product Likeliness 0.256
NR-PPAR-gamma 0.535
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.338
MDCK 0.00000327
BBB 0.002
PPB 0.986021
VDSS 3.615
FU 0.00633426
CYP1A2-inh 0.032
CYP1A2-sub 0.133
CYP2c19-inh 0.101
CYP2c19-sub 0.045
CYP2c9-inh 0.02
CYP2c9-sub 0.979
CYP2d6-inh 0.038
CYP2d6-sub 0.026
CYP3a4-inh 0.159
CYP3a4-sub 0.012
CL 4.675
T12 0.033
hERG 0.598
Ames 0.005
ROA 0.01
SkinSen 0.965
Carcinogencity 0.017
EI 0.91
Respiratory 0.778
NR-Aromatase 0.064
Antiviral No
Prediction 0.693067