Chemoinformaics analysis of 7BETA,12ALPHA-DIHYDROXYKAURENOLIDE


Molecular Weight 332.44 nRot 0
Heavy Atom Molecular Weight 304.216 nRig 24
Exact Molecular Weight 332.199 nRing 5
Solubility: LogS -4.102 nHRing 1
Solubility: LogP 2.587 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 6.278
Natural Product Likeliness 3.849
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.096
CACO-2 -5.004
MDCK 0.0000271
BBB 0.936
PPB 0.583266
VDSS 0.645
FU 0.495663
CYP1A2-inh 0.014
CYP1A2-sub 0.365
CYP2c19-inh 0.018
CYP2c19-sub 0.823
CYP2c9-inh 0.026
CYP2c9-sub 0.195
CYP2d6-inh 0.016
CYP2d6-sub 0.315
CYP3a4-inh 0.556
CYP3a4-sub 0.254
CL 15.706
T12 0.077
hERG 0.016
Ames 0.034
ROA 0.699
SkinSen 0.028
Carcinogencity 0.106
EI 0.02
Respiratory 0.849
NR-Aromatase 0.426
Antiviral No
Prediction 0.5621