Chemoinformaics analysis of Benzyl isoamyl ether


Molecular Weight 178.275 nRot 5
Heavy Atom Molecular Weight 160.131 nRig 6
Exact Molecular Weight 178.136 nRing 1
Solubility: LogS -3.669 nHRing 0
Solubility: LogP 3.677 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 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 1 No. of Arom Bond 6
nHA 1 APOL 32.8443
nHD 0 BPOL 19.7937
QED 0.629
Synth 1.514
Natural Product Likeliness -0.506
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.166
MDCK 0.0000464
BBB 0.705
PPB 0.923337
VDSS 1.79
FU 0.0607176
CYP1A2-inh 0.811
CYP1A2-sub 0.18
CYP2c19-inh 0.768
CYP2c19-sub 0.379
CYP2c9-inh 0.632
CYP2c9-sub 0.077
CYP2d6-inh 0.011
CYP2d6-sub 0.07
CYP3a4-inh 0.02
CYP3a4-sub 0.288
CL 10.739
T12 0.498
hERG 0.073
Ames 0.017
ROA 0.036
SkinSen 0.522
Carcinogencity 0.427
EI 0.991
Respiratory 0.023
NR-Aromatase 0.007
Antiviral No
Prediction 0.676258