Chemoinformaics analysis of Methyl tetradecanoate


Molecular Weight 242.403 nRot 12
Heavy Atom Molecular Weight 212.163 nRig 4
Exact Molecular Weight 242.225 nRing 0
Solubility: LogS -6.345 nHRing 0
Solubility: LogP 6.795 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 46.6578
nHD 0 BPOL 32.7002
QED 0.303
Synth 2.84
Natural Product Likeliness 1.524
NR-PPAR-gamma 0.534
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.553
MDCK 0.000012
BBB 0.261
PPB 0.973814
VDSS 1.422
FU 0.0245004
CYP1A2-inh 0.965
CYP1A2-sub 0.161
CYP2c19-inh 0.663
CYP2c19-sub 0.064
CYP2c9-inh 0.674
CYP2c9-sub 0.931
CYP2d6-inh 0.251
CYP2d6-sub 0.887
CYP3a4-inh 0.767
CYP3a4-sub 0.082
CL 8.74
T12 0.181
hERG 0.003
Ames 0.08
ROA 0.003
SkinSen 0.979
Carcinogencity 0.188
EI 0.992
Respiratory 0.383
NR-Aromatase 0.058
Antiviral Yes
Prediction 0.75708