Chemoinformaics analysis of alpha-Chenopodiol 6-acetate


Molecular Weight 280.408 nRot 2
Heavy Atom Molecular Weight 252.184 nRig 12
Exact Molecular Weight 280.204 nRing 2
Solubility: LogS -3.218 nHRing 0
Solubility: LogP 3.523 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 49.4662
nHD 1 BPOL 30.6938
QED 0.622
Synth 4.218
Natural Product Likeliness 2.854
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.548
MDCK 0.0000385
BBB 0.064
PPB 0.878727
VDSS 1.338
FU 0.111654
CYP1A2-inh 0.12
CYP1A2-sub 0.127
CYP2c19-inh 0.088
CYP2c19-sub 0.77
CYP2c9-inh 0.243
CYP2c9-sub 0.273
CYP2d6-inh 0.168
CYP2d6-sub 0.228
CYP3a4-inh 0.27
CYP3a4-sub 0.27
CL 4.439
T12 0.427
hERG 0.034
Ames 0.003
ROA 0.018
SkinSen 0.244
Carcinogencity 0.027
EI 0.87
Respiratory 0.061
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.651534