Chemoinformaics analysis of 12-METHYL-13-TRIDECANOLIDE


Molecular Weight 226.36 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 15
Exact Molecular Weight 226.193 nRing 1
Solubility: LogS -4.987 nHRing 1
Solubility: LogP 5.381 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.3206
nHD 0 BPOL 28.6874
QED 0.582
Synth 2.941
Natural Product Likeliness 1.02
NR-PPAR-gamma 0.048
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.519
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.693
MDCK 0.0000235
BBB 0.525
PPB 0.963694
VDSS 0.731
FU 0.0268274
CYP1A2-inh 0.909
CYP1A2-sub 0.199
CYP2c19-inh 0.576
CYP2c19-sub 0.069
CYP2c9-inh 0.398
CYP2c9-sub 0.84
CYP2d6-inh 0.054
CYP2d6-sub 0.096
CYP3a4-inh 0.258
CYP3a4-sub 0.11
CL 6.891
T12 0.511
hERG 0.129
Ames 0.02
ROA 0.047
SkinSen 0.958
Carcinogencity 0.182
EI 0.967
Respiratory 0.742
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.79459