Chemoinformaics analysis of Dihydrogalangal acetate


Molecular Weight 236.267 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 2
Exact Molecular Weight 236.105 nRing 1
Solubility: LogS -5.402 nHRing 0
Solubility: LogP 5.815 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 35.5867
nHD 0 BPOL 21.2593
QED 0.275
Synth 2.185
Natural Product Likeliness 1.484
NR-PPAR-gamma 0.106
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.657
MDCK 0.0000201
BBB 0.925
PPB 0.968897
VDSS 2.017
FU 0.0221415
CYP1A2-inh 0.91
CYP1A2-sub 0.29
CYP2c19-inh 0.661
CYP2c19-sub 0.416
CYP2c9-inh 0.341
CYP2c9-sub 0.951
CYP2d6-inh 0.112
CYP2d6-sub 0.35
CYP3a4-inh 0.342
CYP3a4-sub 0.09
CL 2.535
T12 0.261
hERG 0.051
Ames 0.205
ROA 0.255
SkinSen 0.976
Carcinogencity 0.469
EI 0.964
Respiratory 0.965
NR-Aromatase 0.036
Antiviral Yes
Prediction 0.528966