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Chemoinformaics analysis of Heptadecyl Ester


Physiochemical Properties
Molecular Weight 374.609 nRot 17
Heavy Atom Molecular Weight 332.273 nRig 7
Exact Molecular Weight 374.318 nRing 1
Solubility: LogS -7.206 nHRing 0
Solubility: LogP 9.578 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 71.3593
nHD 0 BPOL 44.7387
Medicinal Chemistry Properties
QED 0.204
Synth 1.853
Natural Product Likeliness -0.176
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.034
Pgp-sub 0
HIA 0.002
CACO-2 -5.029
Distribution
MDCK 0.0000104
BBB 0.033
PPB 0.999064
VDSS 3.354
Metabolism
FU 0.00921291
CYP1A2-inh 0.11
CYP1A2-sub 0.174
CYP2c19-inh 0.331
CYP2c19-sub 0.058
CYP2c9-inh 0.083
CYP2c9-sub 0.933
CYP2d6-inh 0.276
CYP2d6-sub 0.096
CYP3a4-inh 0.265
CYP3a4-sub 0.07
Excretion
CL 5.945
T12 0.055
Toxicity
hERG 0.409
Ames 0.005
ROA 0.012
SkinSen 0.963
Carcinogencity 0.052
EI 0.988
Respiratory 0.374
NR-Aromatase 0.163
Antiviral Prediction
Antiviral Yes
Prediction 0.651234
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