Chemoinformaics analysis of 2,7-Dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone


Molecular Weight 286.327 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 29
Exact Molecular Weight 286.121 nRing 3
Solubility: LogS -1.374 nHRing 1
Solubility: LogP -0.463 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 43.6003
nHD 0 BPOL 24.1337
QED 0.137
Synth 5.264
Natural Product Likeliness 2.372
NR-PPAR-gamma 0.014
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.904
HIA 0.99
CACO-2 -6.509
MDCK 0.000110875
BBB 0.172
PPB 0.345825
VDSS 0.337
FU 0.365512
CYP1A2-inh 0.002
CYP1A2-sub 0.035
CYP2c19-inh 0.009
CYP2c19-sub 0.049
CYP2c9-inh 0.002
CYP2c9-sub 0.059
CYP2d6-inh 0.006
CYP2d6-sub 0.09
CYP3a4-inh 0.033
CYP3a4-sub 0.042
CL 1.172
T12 0.443
hERG 0.069
Ames 0.063
ROA 0.643
SkinSen 0.008
Carcinogencity 0.555
EI 0.004
Respiratory 0.011
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.733741