Chemoinformaics analysis of 7BETA,13-DIHYDROXYKAURENOLIDE


Molecular Weight 332.44 nRot 0
Heavy Atom Molecular Weight 304.216 nRig 24
Exact Molecular Weight 332.199 nRing 5
Solubility: LogS -4.149 nHRing 1
Solubility: LogP 2.379 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 55.2782
nHD 2 BPOL 30.6938
QED 0.528
Synth 6.157
Natural Product Likeliness 3.693
NR-PPAR-gamma 0.099
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.023
CACO-2 -5.082
MDCK 0.0000274
BBB 0.943
PPB 0.544582
VDSS 0.593
FU 0.461967
CYP1A2-inh 0.01
CYP1A2-sub 0.769
CYP2c19-inh 0.025
CYP2c19-sub 0.85
CYP2c9-inh 0.054
CYP2c9-sub 0.15
CYP2d6-inh 0.03
CYP2d6-sub 0.267
CYP3a4-inh 0.67
CYP3a4-sub 0.223
CL 8.332
T12 0.059
hERG 0.013
Ames 0.116
ROA 0.663
SkinSen 0.017
Carcinogencity 0.128
EI 0.043
Respiratory 0.838
NR-Aromatase 0.872
Antiviral Yes
Prediction 0.55394