Chemoinformaics analysis of 2,4,5,6-Phenanthrenetetrol


Molecular Weight 242.23 nRot 0
Heavy Atom Molecular Weight 232.15 nRig 16
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -3.559 nHRing 0
Solubility: LogP 3.038 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 33.2559
nHD 4 BPOL 10.0321
QED 0.361
Synth 2.429
Natural Product Likeliness 1.275
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.004
HIA 0.919
CACO-2 -5.108
MDCK 0.00000635
BBB 0.011
PPB 0.974403
VDSS 0.579
FU 0.0415715
CYP1A2-inh 0.987
CYP1A2-sub 0.159
CYP2c19-inh 0.099
CYP2c19-sub 0.053
CYP2c9-inh 0.588
CYP2c9-sub 0.83
CYP2d6-inh 0.55
CYP2d6-sub 0.469
CYP3a4-inh 0.178
CYP3a4-sub 0.078
CL 15.49
T12 0.872
hERG 0.014
Ames 0.781
ROA 0.384
SkinSen 0.959
Carcinogencity 0.711
EI 0.96
Respiratory 0.402
NR-Aromatase 0.099
Antiviral Yes
Prediction 0.627703