Chemoinformaics analysis of 3-METHOXY-2-METHYLBENZO[B][1]BENZOXEPINE-1,7-DIOL


Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 25
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -5.694 nHRing 1
Solubility: LogP 4.771 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 39.2631
nHD 2 BPOL 17.5169
QED 0.505
Synth 5.761
Natural Product Likeliness 3.472
NR-PPAR-gamma 0.065
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0
HIA 0.005
CACO-2 -5.088
MDCK 0.000024
BBB 0.419
PPB 0.925776
VDSS 2.502
FU 0.0832169
CYP1A2-inh 0.024
CYP1A2-sub 0.91
CYP2c19-inh 0.225
CYP2c19-sub 0.928
CYP2c9-inh 0.416
CYP2c9-sub 0.043
CYP2d6-inh 0.016
CYP2d6-sub 0.5
CYP3a4-inh 0.455
CYP3a4-sub 0.279
CL 15.727
T12 0.024
hERG 0.005
Ames 0.528
ROA 0.966
SkinSen 0.523
Carcinogencity 0.74
EI 0.85
Respiratory 0.98
NR-Aromatase 0.928
Antiviral Yes
Prediction 0.798423