Chemoinformaics analysis of (Z)-3-Methyl-4-decenoic acid


Molecular Weight 184.279 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -3.081 nHRing 0
Solubility: LogP 3.788 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 2 No. of Arom Bond 0
nHA 1 APOL 33.3099
nHD 1 BPOL 20.9321
QED 0.487
Synth 2.873
Natural Product Likeliness 1.873
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.49
MDCK 0.000021
BBB 0.867
PPB 0.952662
VDSS 0.289
FU 0.0553473
CYP1A2-inh 0.044
CYP1A2-sub 0.679
CYP2c19-inh 0.018
CYP2c19-sub 0.83
CYP2c9-inh 0.036
CYP2c9-sub 0.973
CYP2d6-inh 0.005
CYP2d6-sub 0.204
CYP3a4-inh 0.019
CYP3a4-sub 0.077
CL 5.548
T12 0.837
hERG 0.004
Ames 0.007
ROA 0.202
SkinSen 0.338
Carcinogencity 0.167
EI 0.992
Respiratory 0.147
NR-Aromatase 0.007
Antiviral No
Prediction 0.730446