Chemoinformaics analysis of 3,4-DIMETHOXYPHENANTHRENE-2,7-DIOL


Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.661 nHRing 0
Solubility: LogP 3.324 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
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 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 39.2631
nHD 2 BPOL 17.5169
QED 0.7
Synth 2.284
Natural Product Likeliness 1.337
NR-PPAR-gamma 0.904
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.01
HIA 0.008
CACO-2 -4.862
MDCK 0.0000226
BBB 0.027
PPB 0.954011
VDSS 0.521
FU 0.0638812
CYP1A2-inh 0.983
CYP1A2-sub 0.937
CYP2c19-inh 0.572
CYP2c19-sub 0.139
CYP2c9-inh 0.512
CYP2c9-sub 0.935
CYP2d6-inh 0.73
CYP2d6-sub 0.887
CYP3a4-inh 0.571
CYP3a4-sub 0.207
CL 11.917
T12 0.694
hERG 0.127
Ames 0.749
ROA 0.324
SkinSen 0.95
Carcinogencity 0.571
EI 0.969
Respiratory 0.701
NR-Aromatase 0.478
Antiviral Yes
Prediction 0.710222