Chemoinformaics analysis of ent-16beta-Methoxy-19-kauranoic acid


Molecular Weight 334.5 nRot 2
Heavy Atom Molecular Weight 300.228 nRig 20
Exact Molecular Weight 334.251 nRing 4
Solubility: LogS -4.383 nHRing 0
Solubility: LogP 4.407 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 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 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 60.147
nHD 1 BPOL 36.713
QED 0.782
Synth 5.613
Natural Product Likeliness 2.924
NR-PPAR-gamma 0.8
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0
HIA 0.006
CACO-2 -5.169
MDCK 0.0000241
BBB 0.12
PPB 0.951982
VDSS 0.848
FU 0.0419486
CYP1A2-inh 0.007
CYP1A2-sub 0.858
CYP2c19-inh 0.014
CYP2c19-sub 0.917
CYP2c9-inh 0.087
CYP2c9-sub 0.283
CYP2d6-inh 0.009
CYP2d6-sub 0.275
CYP3a4-inh 0.213
CYP3a4-sub 0.117
CL 2.098
T12 0.168
hERG 0.005
Ames 0.013
ROA 0.046
SkinSen 0.075
Carcinogencity 0.053
EI 0.125
Respiratory 0.89
NR-Aromatase 0.702
Antiviral No
Prediction 0.643841