Chemoinformaics analysis of 3-Hydroxypropyl palmitate, TMS derivative


Molecular Weight 386.693 nRot 19
Heavy Atom Molecular Weight 340.325 nRig 1
Exact Molecular Weight 386.322 nRing 0
Solubility: LogS -7.153 nHRing 0
Solubility: LogP 8.099 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 75.3485
nHD 0 BPOL 65.9275
QED 0.133
Synth 2.289
Natural Product Likeliness 0.153
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.276
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.8
MDCK 0.0000183
BBB 0.003
PPB 1.00357
VDSS 3.559
FU 0.00358409
CYP1A2-inh 0.343
CYP1A2-sub 0.255
CYP2c19-inh 0.469
CYP2c19-sub 0.201
CYP2c9-inh 0.31
CYP2c9-sub 0.907
CYP2d6-inh 0.036
CYP2d6-sub 0.053
CYP3a4-inh 0.418
CYP3a4-sub 0.072
CL 3.819
T12 0.138
hERG 0.484
Ames 0.009
ROA 0.003
SkinSen 0.966
Carcinogencity 0.047
EI 0.98
Respiratory 0.904
NR-Aromatase 0.467
Antiviral Yes
Prediction 0.560205