Chemoinformaics analysis of N-VALEROPHENONE-O-CARBOXYLIC-ACID


Molecular Weight 206.241 nRot 5
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -2.994 nHRing 0
Solubility: LogP 2.816 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 31.7811
nHD 1 BPOL 15.7809
QED 0.753
Synth 1.679
Natural Product Likeliness 0.011
NR-PPAR-gamma 0.682
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.716
MDCK 0.0000225
BBB 0.496
PPB 0.84865
VDSS 0.218
FU 0.134517
CYP1A2-inh 0.266
CYP1A2-sub 0.166
CYP2c19-inh 0.078
CYP2c19-sub 0.058
CYP2c9-inh 0.283
CYP2c9-sub 0.192
CYP2d6-inh 0.021
CYP2d6-sub 0.105
CYP3a4-inh 0.021
CYP3a4-sub 0.085
CL 2.037
T12 0.774
hERG 0.122
Ames 0.016
ROA 0.306
SkinSen 0.155
Carcinogencity 0.053
EI 0.973
Respiratory 0.547
NR-Aromatase 0.008
Antiviral No
Prediction 0.649965