Chemoinformaics analysis of BENZOIC ACID PROPYL ESTER


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.992 nHRing 0
Solubility: LogP 3.088 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.3055
nHD 0 BPOL 14.6425
QED 0.64
Synth 1.31
Natural Product Likeliness -0.48
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.207
MDCK 0.0000327
BBB 0.271
PPB 0.930838
VDSS 1.544
FU 0.0638577
CYP1A2-inh 0.983
CYP1A2-sub 0.693
CYP2c19-inh 0.876
CYP2c19-sub 0.124
CYP2c9-inh 0.332
CYP2c9-sub 0.334
CYP2d6-inh 0.037
CYP2d6-sub 0.173
CYP3a4-inh 0.029
CYP3a4-sub 0.188
CL 12.23
T12 0.798
hERG 0.103
Ames 0.008
ROA 0.011
SkinSen 0.474
Carcinogencity 0.076
EI 0.992
Respiratory 0.078
NR-Aromatase 0.015
Antiviral No
Prediction 0.898862