Chemoinformaics analysis of Methyl heptadecanoate


Molecular Weight 284.484 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -6.808 nHRing 0
Solubility: LogP 7.623 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 0 BPOL 38.7195
QED 0.271
Synth 1.768
Natural Product Likeliness 0.241
NR-PPAR-gamma 0.13
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.818
MDCK 0.000015
BBB 0.267
PPB 0.972865
VDSS 2.345
FU 0.0146173
CYP1A2-inh 0.442
CYP1A2-sub 0.201
CYP2c19-inh 0.423
CYP2c19-sub 0.078
CYP2c9-inh 0.18
CYP2c9-sub 0.945
CYP2d6-inh 0.165
CYP2d6-sub 0.058
CYP3a4-inh 0.357
CYP3a4-sub 0.058
CL 4.864
T12 0.237
hERG 0.269
Ames 0.006
ROA 0.024
SkinSen 0.957
Carcinogencity 0.056
EI 0.968
Respiratory 0.907
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.573051