Chemoinformaics analysis of Benzene, 1, 2- dimethoxy 4-(1-propenyl)


Molecular Weight 536.797 nRot 19
Heavy Atom Molecular Weight 484.381 nRig 14
Exact Molecular Weight 536.387 nRing 2
Solubility: LogS -7.304 nHRing 0
Solubility: LogP 10.035 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 96.3312
nHD 0 BPOL 59.1108
QED 0.167
Synth 3.573
Natural Product Likeliness 0.166
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.74
HIA 0.002
CACO-2 -5.661
MDCK 0.0000112
BBB 0.01
PPB 1.01743
VDSS 4.356
FU 0.00781126
CYP1A2-inh 0.089
CYP1A2-sub 0.921
CYP2c19-inh 0.365
CYP2c19-sub 0.912
CYP2c9-inh 0.127
CYP2c9-sub 0.922
CYP2d6-inh 0.103
CYP2d6-sub 0.98
CYP3a4-inh 0.634
CYP3a4-sub 0.486
CL 7.5
T12 0.031
hERG 0.899
Ames 0.025
ROA 0.005
SkinSen 0.978
Carcinogencity 0.044
EI 0.387
Respiratory 0.065
NR-Aromatase 0.665
Antiviral Yes
Prediction 0.726883