Chemoinformaics analysis of  Methyl-Ent-8beta-Hydroxy-Labd-E-13-En-15-Oate


Molecular Weight 366.542 nRot 6
Heavy Atom Molecular Weight 328.238 nRig 13
Exact Molecular Weight 366.277 nRing 2
Solubility: LogS -4.334 nHRing 0
Solubility: LogP 4.254 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 65.2861
nHD 1 BPOL 42.4619
QED 0.546
Synth 4.54
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.702
MDCK 0.0000244
BBB 0.696
PPB 0.633371
VDSS 0.657
FU 0.415756
CYP1A2-inh 0.058
CYP1A2-sub 0.464
CYP2c19-inh 0.347
CYP2c19-sub 0.903
CYP2c9-inh 0.49
CYP2c9-sub 0.244
CYP2d6-inh 0.016
CYP2d6-sub 0.225
CYP3a4-inh 0.838
CYP3a4-sub 0.576
CL 6.702
T12 0.643
hERG 0.03
Ames 0.014
ROA 0.069
SkinSen 0.912
Carcinogencity 0.108
EI 0.51
Respiratory 0.972
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.749715