Chemoinformaics analysis of 7-Methoxy-9,10-dihydrophenanthrene-2,5-diol


Molecular Weight 242.274 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 242.094 nRing 3
Solubility: LogS -3.904 nHRing 0
Solubility: LogP 3.687 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 36.7911
nHD 2 BPOL 15.7809
QED 0.808
Synth 2.22
Natural Product Likeliness 1.322
NR-PPAR-gamma 0.905
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0.027
HIA 0.005
CACO-2 -4.834
MDCK 0.0000145
BBB 0.141
PPB 0.967351
VDSS 1.205
FU 0.022746
CYP1A2-inh 0.969
CYP1A2-sub 0.924
CYP2c19-inh 0.752
CYP2c19-sub 0.078
CYP2c9-inh 0.4
CYP2c9-sub 0.944
CYP2d6-inh 0.902
CYP2d6-sub 0.931
CYP3a4-inh 0.785
CYP3a4-sub 0.2
CL 9.752
T12 0.448
hERG 0.131
Ames 0.57
ROA 0.126
SkinSen 0.866
Carcinogencity 0.074
EI 0.948
Respiratory 0.315
NR-Aromatase 0.402
Antiviral No
Prediction 0.546117