Chemoinformaics analysis of Methyl 3-hydroxydecanoate


Molecular Weight 202.294 nRot 8
Heavy Atom Molecular Weight 180.118 nRig 1
Exact Molecular Weight 202.157 nRing 0
Solubility: LogS -2.551 nHRing 0
Solubility: LogP 2.875 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 35.4454
nHD 1 BPOL 24.6746
QED 0.485
Synth 2.384
Natural Product Likeliness 1.123
NR-PPAR-gamma 0.121
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.552
HIA 0.007
CACO-2 -4.461
MDCK 0.0000374
BBB 0.99
PPB 0.66428
VDSS 0.791
FU 0.395161
CYP1A2-inh 0.488
CYP1A2-sub 0.647
CYP2c19-inh 0.326
CYP2c19-sub 0.799
CYP2c9-inh 0.156
CYP2c9-sub 0.648
CYP2d6-inh 0.006
CYP2d6-sub 0.109
CYP3a4-inh 0.039
CYP3a4-sub 0.188
CL 10.602
T12 0.827
hERG 0.024
Ames 0.019
ROA 0.014
SkinSen 0.875
Carcinogencity 0.222
EI 0.966
Respiratory 0.13
NR-Aromatase 0.013
Antiviral No
Prediction 0.548567