Chemoinformaics analysis of 9,10-Dihydro-2,3,5,7-Phenanthrenetetrol


Molecular Weight 244.246 nRot 0
Heavy Atom Molecular Weight 232.15 nRig 15
Exact Molecular Weight 244.074 nRing 3
Solubility: LogS -3.072 nHRing 0
Solubility: LogP 2.384 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.5895
nHD 4 BPOL 12.0385
QED 0.628
Synth 3.103
Natural Product Likeliness 1.816
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.079
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.633
MDCK 0.0000258
BBB 0.074
PPB 0.860839
VDSS 0.832
FU 0.126663
CYP1A2-inh 0.919
CYP1A2-sub 0.948
CYP2c19-inh 0.317
CYP2c19-sub 0.576
CYP2c9-inh 0.18
CYP2c9-sub 0.761
CYP2d6-inh 0.498
CYP2d6-sub 0.853
CYP3a4-inh 0.115
CYP3a4-sub 0.433
CL 11.684
T12 0.449
hERG 0.017
Ames 0.25
ROA 0.154
SkinSen 0.169
Carcinogencity 0.871
EI 0.047
Respiratory 0.915
NR-Aromatase 0.842
Antiviral No
Prediction 0.576665