Chemoinformaics analysis of ENT-KAURAN-16-BETA-OL


Molecular Weight 290.491 nRot 0
Heavy Atom Molecular Weight 256.219 nRig 19
Exact Molecular Weight 290.261 nRing 4
Solubility: LogS -5.838 nHRing 0
Solubility: LogP 5.567 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
QED 0.652
Synth 5.435
Natural Product Likeliness 3.275
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.007
CACO-2 -4.874
MDCK 0.0000119
BBB 0.529
PPB 0.964578
VDSS 1.515
FU 0.0367224
CYP1A2-inh 0.035
CYP1A2-sub 0.366
CYP2c19-inh 0.098
CYP2c19-sub 0.928
CYP2c9-inh 0.175
CYP2c9-sub 0.658
CYP2d6-inh 0.091
CYP2d6-sub 0.75
CYP3a4-inh 0.434
CYP3a4-sub 0.178
CL 14.957
T12 0.07
hERG 0.013
Ames 0.01
ROA 0.039
SkinSen 0.078
Carcinogencity 0.026
EI 0.63
Respiratory 0.912
NR-Aromatase 0.602
Antiviral No
Prediction 0.65174