Chemoinformaics analysis of Benzene, (1-methoxy-4-methyl-3-pentenyl)-


Molecular Weight 190.286 nRot 4
Heavy Atom Molecular Weight 172.142 nRig 7
Exact Molecular Weight 190.136 nRing 1
Solubility: LogS -3.983 nHRing 0
Solubility: LogP 4.065 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 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 13 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 34.5143
nHD 0 BPOL 19.7937
QED 0.657
Synth 2.602
Natural Product Likeliness 1.177
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.203
MDCK 0.0000213
BBB 0.42
PPB 0.954283
VDSS 2.739
FU 0.0390898
CYP1A2-inh 0.423
CYP1A2-sub 0.518
CYP2c19-inh 0.259
CYP2c19-sub 0.832
CYP2c9-inh 0.157
CYP2c9-sub 0.139
CYP2d6-inh 0.02
CYP2d6-sub 0.196
CYP3a4-inh 0.031
CYP3a4-sub 0.373
CL 13.389
T12 0.119
hERG 0.045
Ames 0.115
ROA 0.03
SkinSen 0.295
Carcinogencity 0.108
EI 0.944
Respiratory 0.038
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.605427