Chemoinformaics analysis of Tetrahydroactinidiolide


Molecular Weight 182.263 nRot 0
Heavy Atom Molecular Weight 164.119 nRig 11
Exact Molecular Weight 182.131 nRing 2
Solubility: LogS -3.878 nHRing 1
Solubility: LogP 3.145 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.9763
nHD 0 BPOL 20.6617
QED 0.538
Synth 3.612
Natural Product Likeliness 3.096
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.371
Pgp-sub 0
HIA 0.005
CACO-2 -4.619
MDCK 0.0000256
BBB 0.842
PPB 0.77342
VDSS 0.681
FU 0.506119
CYP1A2-inh 0.066
CYP1A2-sub 0.375
CYP2c19-inh 0.185
CYP2c19-sub 0.879
CYP2c9-inh 0.137
CYP2c9-sub 0.328
CYP2d6-inh 0.007
CYP2d6-sub 0.539
CYP3a4-inh 0.065
CYP3a4-sub 0.285
CL 11.065
T12 0.435
hERG 0.01
Ames 0.012
ROA 0.045
SkinSen 0.618
Carcinogencity 0.204
EI 0.898
Respiratory 0.857
NR-Aromatase 0.019
Antiviral No
Prediction 0.817566