Chemoinformaics analysis of ALPHA-ATLANTONE


Molecular Weight 218.34 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 9
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -4.563 nHRing 0
Solubility: LogP 4.294 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.512
Synth 3.559
Natural Product Likeliness 1.968
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.545
Pgp-sub 0.016
HIA 0.007
CACO-2 -4.421
MDCK 0.0000229
BBB 0.147
PPB 0.978281
VDSS 3.233
FU 0.0267017
CYP1A2-inh 0.813
CYP1A2-sub 0.924
CYP2c19-inh 0.865
CYP2c19-sub 0.893
CYP2c9-inh 0.731
CYP2c9-sub 0.575
CYP2d6-inh 0.715
CYP2d6-sub 0.385
CYP3a4-inh 0.093
CYP3a4-sub 0.375
CL 7.581
T12 0.664
hERG 0.009
Ames 0.008
ROA 0.021
SkinSen 0.954
Carcinogencity 0.905
EI 0.973
Respiratory 0.926
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.881733