Chemoinformaics analysis of 6BETA-HYDROXY-8,13-EPOXY-LABD-14-EN-11-ONE


Molecular Weight 320.473 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 320.235 nRing 3
Solubility: LogS -4.105 nHRing 1
Solubility: LogP 3.727 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 57.1434
nHD 1 BPOL 34.7066
QED 0.746
Synth 4.768
Natural Product Likeliness 3.289
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.926
Pgp-sub 0.002
HIA 0.035
CACO-2 -4.782
MDCK 0.0000182
BBB 0.925
PPB 0.755554
VDSS 1.243
FU 0.315451
CYP1A2-inh 0.008
CYP1A2-sub 0.774
CYP2c19-inh 0.091
CYP2c19-sub 0.933
CYP2c9-inh 0.251
CYP2c9-sub 0.257
CYP2d6-inh 0.01
CYP2d6-sub 0.544
CYP3a4-inh 0.873
CYP3a4-sub 0.525
CL 13.318
T12 0.165
hERG 0.006
Ames 0.075
ROA 0.643
SkinSen 0.072
Carcinogencity 0.028
EI 0.059
Respiratory 0.947
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.574401