Chemoinformaics analysis of PENTYL 2-HYDROXYBENZOATE


Molecular Weight 208.257 nRot 5
Heavy Atom Molecular Weight 192.129 nRig 1
Exact Molecular Weight 208.11 nRing 1
Solubility: LogS -3.598 nHRing 0
Solubility: LogP 3.584 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 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 16 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 3 APOL 33.1147
nHD 1 BPOL 18.6553
QED 0.576
Synth 1.816
Natural Product Likeliness 0.181
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.267
MDCK 0.0000312
BBB 0.787
PPB 0.872074
VDSS 0.582
FU 0.120069
CYP1A2-inh 0.972
CYP1A2-sub 0.396
CYP2c19-inh 0.752
CYP2c19-sub 0.641
CYP2c9-inh 0.731
CYP2c9-sub 0.881
CYP2d6-inh 0.014
CYP2d6-sub 0.091
CYP3a4-inh 0.104
CYP3a4-sub 0.214
CL 12.281
T12 0.772
hERG 0.041
Ames 0.006
ROA 0.059
SkinSen 0.784
Carcinogencity 0.311
EI 0.984
Respiratory 0.185
NR-Aromatase 0.007
Antiviral No
Prediction 0.5799