Chemoinformaics analysis of (4-PROPAN-2-YLPHENYL)METHYL ACETATE


Molecular Weight 192.258 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 18
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -3.686 nHRing 0
Solubility: LogP 3.376 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 32.3127
nHD 0 BPOL 18.6553
QED 0.629
Synth 2.333
Natural Product Likeliness 1.235
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.861
HIA 0.031
CACO-2 -4.943
MDCK 0.0000115
BBB 0.006
PPB 0.960218
VDSS 0.582
FU 0.0657082
CYP1A2-inh 0.976
CYP1A2-sub 0.859
CYP2c19-inh 0.311
CYP2c19-sub 0.056
CYP2c9-inh 0.643
CYP2c9-sub 0.888
CYP2d6-inh 0.603
CYP2d6-sub 0.879
CYP3a4-inh 0.436
CYP3a4-sub 0.136
CL 6.807
T12 0.839
hERG 0.042
Ames 0.596
ROA 0.043
SkinSen 0.934
Carcinogencity 0.11
EI 0.943
Respiratory 0.352
NR-Aromatase 0.884
Antiviral No
Prediction 0.662128