Chemoinformaics analysis of 4-METHYL-AESCULETIN


Molecular Weight 192.17 nRot 0
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.54 nHRing 1
Solubility: LogP 1.402 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 25.2423
nHD 2 BPOL 10.6297
QED 0.49
Synth 2.202
Natural Product Likeliness 0.619
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.012
CACO-2 -4.78
MDCK 0.0000117
BBB 0.03
PPB 0.89668
VDSS 0.531
FU 0.146837
CYP1A2-inh 0.943
CYP1A2-sub 0.931
CYP2c19-inh 0.054
CYP2c19-sub 0.061
CYP2c9-inh 0.078
CYP2c9-sub 0.715
CYP2d6-inh 0.273
CYP2d6-sub 0.621
CYP3a4-inh 0.108
CYP3a4-sub 0.181
CL 16.05
T12 0.865
hERG 0.032
Ames 0.088
ROA 0.067
SkinSen 0.917
Carcinogencity 0.149
EI 0.978
Respiratory 0.355
NR-Aromatase 0.147
Antiviral No
Prediction 0.767815