Chemoinformaics analysis of 8-Deoxy-11-hydroxy-13-chlorogrosheimin


Molecular Weight 298.766 nRot 1
Heavy Atom Molecular Weight 279.614 nRig 18
Exact Molecular Weight 298.097 nRing 3
Solubility: LogS -2.941 nHRing 1
Solubility: LogP 1.841 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 43.1071
nHD 1 BPOL 23.0429
QED 0.454
Synth 4.985
Natural Product Likeliness 2.989
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.035
CACO-2 -4.985
MDCK 0.0000224
BBB 0.992
PPB 0.654495
VDSS 0.749
FU 0.291096
CYP1A2-inh 0.03
CYP1A2-sub 0.563
CYP2c19-inh 0.027
CYP2c19-sub 0.747
CYP2c9-inh 0.015
CYP2c9-sub 0.171
CYP2d6-inh 0.005
CYP2d6-sub 0.505
CYP3a4-inh 0.138
CYP3a4-sub 0.421
CL 11.996
T12 0.162
hERG 0.014
Ames 0.079
ROA 0.741
SkinSen 0.034
Carcinogencity 0.792
EI 0.017
Respiratory 0.174
NR-Aromatase 0.078
Antiviral Yes
Prediction 0.78795