Chemoinformaics analysis of 4-Methoxy-9,10-dihydrophenanthrene-2,7-diol


Molecular Weight 242.274 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 242.094 nRing 3
Solubility: LogS -3.372 nHRing 0
Solubility: LogP 3.066 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 2.271
Natural Product Likeliness 1.48
NR-PPAR-gamma 0.612
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0.193
HIA 0.005
CACO-2 -4.82
MDCK 0.0000148
BBB 0.205
PPB 0.876569
VDSS 1.249
FU 0.0526756
CYP1A2-inh 0.968
CYP1A2-sub 0.907
CYP2c19-inh 0.668
CYP2c19-sub 0.08
CYP2c9-inh 0.299
CYP2c9-sub 0.948
CYP2d6-inh 0.921
CYP2d6-sub 0.93
CYP3a4-inh 0.869
CYP3a4-sub 0.204
CL 11.846
T12 0.708
hERG 0.133
Ames 0.408
ROA 0.115
SkinSen 0.839
Carcinogencity 0.065
EI 0.929
Respiratory 0.292
NR-Aromatase 0.534
Antiviral No
Prediction 0.548567