Chemoinformaics analysis of 2,5-Dimethoxy-9,10-dihydrophenanthrene-1,7-diol


Molecular Weight 272.3 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -3.783 nHRing 0
Solubility: LogP 2.923 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 40.5967
nHD 2 BPOL 19.5233
QED 0.882
Synth 2.446
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.907
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.313
HIA 0.006
CACO-2 -4.823
MDCK 0.0000172
BBB 0.053
PPB 0.955513
VDSS 0.678
FU 0.0380705
CYP1A2-inh 0.94
CYP1A2-sub 0.955
CYP2c19-inh 0.519
CYP2c19-sub 0.264
CYP2c9-inh 0.298
CYP2c9-sub 0.912
CYP2d6-inh 0.639
CYP2d6-sub 0.928
CYP3a4-inh 0.52
CYP3a4-sub 0.318
CL 11.271
T12 0.744
hERG 0.052
Ames 0.252
ROA 0.151
SkinSen 0.717
Carcinogencity 0.057
EI 0.209
Respiratory 0.746
NR-Aromatase 0.815
Antiviral Yes
Prediction 0.776751