Chemoinformaics analysis of 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one


Molecular Weight 307.349 nRot 1
Heavy Atom Molecular Weight 290.213 nRig 17
Exact Molecular Weight 307.121 nRing 4
Solubility: LogS -3.18 nHRing 2
Solubility: LogP 2.01 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 46.5715
nHD 1 BPOL 21.9645
QED 0.67
Synth 3.92
Natural Product Likeliness 2.327
NR-PPAR-gamma 0.572
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.006
HIA 0.294
CACO-2 -5.013
MDCK 0.00000937
BBB 0.27
PPB 0.562688
VDSS 0.374
FU 0.353036
CYP1A2-inh 0.044
CYP1A2-sub 0.764
CYP2c19-inh 0.011
CYP2c19-sub 0.574
CYP2c9-inh 0.016
CYP2c9-sub 0.088
CYP2d6-inh 0.021
CYP2d6-sub 0.182
CYP3a4-inh 0.045
CYP3a4-sub 0.172
CL 1.507
T12 0.644
hERG 0.008
Ames 0.044
ROA 0.196
SkinSen 0.896
Carcinogencity 0.055
EI 0.243
Respiratory 0.101
NR-Aromatase 0.786
Antiviral Yes
Prediction 0.755136