Chemoinformaics analysis of 5-ETHENYL-1,6-DIMETHYL-9,10-DIHYDROPHENANTHRENE-2,7-DIOL


Molecular Weight 266.34 nRot 1
Heavy Atom Molecular Weight 248.196 nRig 33
Exact Molecular Weight 266.131 nRing 3
Solubility: LogS -7.179 nHRing 0
Solubility: LogP 8.549 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 43.6663
nHD 2 BPOL 18.0577
QED 0.287
Synth 4.601
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.03
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.987
Pgp-sub 0
HIA 0.003
CACO-2 -5.017
MDCK 0.00000747
BBB 0.028
PPB 1.01186
VDSS 2.806
FU 0.0143454
CYP1A2-inh 0.018
CYP1A2-sub 0.457
CYP2c19-inh 0.077
CYP2c19-sub 0.952
CYP2c9-inh 0.054
CYP2c9-sub 0.667
CYP2d6-inh 0.011
CYP2d6-sub 0.578
CYP3a4-inh 0.168
CYP3a4-sub 0.576
CL 13.215
T12 0.005
hERG 0.038
Ames 0.019
ROA 0.137
SkinSen 0.24
Carcinogencity 0.005
EI 0.163
Respiratory 0.65
NR-Aromatase 0.582
Antiviral Yes
Prediction 0.737585