Chemoinformaics analysis of BENZYL 2-METHYLBUTANOATE


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -4.203 nHRing 0
Solubility: LogP 5.809 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 0.38
Synth 2.411
Natural Product Likeliness 0.776
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.012
HIA 0.014
CACO-2 -5.138
MDCK 0.0000356
BBB 0.085
PPB 0.978813
VDSS 0.505
FU 0.0129541
CYP1A2-inh 0.144
CYP1A2-sub 0.202
CYP2c19-inh 0.074
CYP2c19-sub 0.091
CYP2c9-inh 0.165
CYP2c9-sub 0.986
CYP2d6-inh 0.004
CYP2d6-sub 0.058
CYP3a4-inh 0.018
CYP3a4-sub 0.015
CL 4.116
T12 0.708
hERG 0.052
Ames 0.004
ROA 0.006
SkinSen 0.902
Carcinogencity 0.053
EI 0.963
Respiratory 0.53
NR-Aromatase 0.091
Antiviral No
Prediction 0.656782