Chemoinformaics analysis of ent-18-Acetoxy-8(14)-pimarene-15S,16-diol


Molecular Weight 364.526 nRot 4
Heavy Atom Molecular Weight 328.238 nRig 17
Exact Molecular Weight 364.261 nRing 3
Solubility: LogS -3.99 nHRing 0
Solubility: LogP 3.635 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 62 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 36 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 63.9525
nHD 2 BPOL 38.7195
QED 0.587
Synth 4.705
Natural Product Likeliness 3.284
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.857
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.722
MDCK 0.00002
BBB 0.714
PPB 0.883853
VDSS 0.916
FU 0.0771807
CYP1A2-inh 0.03
CYP1A2-sub 0.182
CYP2c19-inh 0.035
CYP2c19-sub 0.844
CYP2c9-inh 0.095
CYP2c9-sub 0.112
CYP2d6-inh 0.015
CYP2d6-sub 0.162
CYP3a4-inh 0.479
CYP3a4-sub 0.264
CL 3.605
T12 0.21
hERG 0.004
Ames 0.023
ROA 0.044
SkinSen 0.029
Carcinogencity 0.073
EI 0.011
Respiratory 0.748
NR-Aromatase 0.713
Antiviral Yes
Prediction 0.558541