Chemoinformaics analysis of ACACIC ACID LACTONE


Molecular Weight 470.694 nRot 0
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 470.34 nRing 6
Solubility: LogS -4.606 nHRing 1
Solubility: LogP 5.211 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 83.9805
nHD 2 BPOL 48.7515
QED 0.354
Synth 6.28
Natural Product Likeliness 3.429
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.767
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.949
MDCK 0.0000181
BBB 0.956
PPB 0.94253
VDSS 1.663
FU 0.0433291
CYP1A2-inh 0.005
CYP1A2-sub 0.179
CYP2c19-inh 0.035
CYP2c19-sub 0.946
CYP2c9-inh 0.123
CYP2c9-sub 0.479
CYP2d6-inh 0.017
CYP2d6-sub 0.632
CYP3a4-inh 0.241
CYP3a4-sub 0.474
CL 14.335
T12 0.01
hERG 0.003
Ames 0.03
ROA 0.311
SkinSen 0.015
Carcinogencity 0.055
EI 0.079
Respiratory 0.969
NR-Aromatase 0.779
Antiviral Yes
Prediction 0.643099