Chemoinformaics analysis of Anthracene-1,8-diol


Molecular Weight 210.232 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 19
Exact Molecular Weight 210.068 nRing 3
Solubility: LogS -3.451 nHRing 0
Solubility: LogP 4.08 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 3
nHetero 2 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 2 No. of Arom Bond 16
nHA 2 APOL 31.6519
nHD 2 BPOL 10.0321
QED 0.352
Synth 2.932
Natural Product Likeliness 2.126
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.118
HIA 0.023
CACO-2 -5.135
MDCK 0.0000105
BBB 0.005
PPB 0.946389
VDSS 0.66
FU 0.0719992
CYP1A2-inh 0.921
CYP1A2-sub 0.136
CYP2c19-inh 0.194
CYP2c19-sub 0.045
CYP2c9-inh 0.715
CYP2c9-sub 0.421
CYP2d6-inh 0.709
CYP2d6-sub 0.18
CYP3a4-inh 0.273
CYP3a4-sub 0.053
CL 7.967
T12 0.912
hERG 0.049
Ames 0.414
ROA 0.086
SkinSen 0.935
Carcinogencity 0.042
EI 0.915
Respiratory 0.091
NR-Aromatase 0.912
Antiviral Yes
Prediction 0.686981