Chemoinformaics analysis of ent-15-Oxo-kaur-16-en-19-oic acid


Molecular Weight 316.441 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 22
Exact Molecular Weight 316.204 nRing 4
Solubility: LogS -3.842 nHRing 0
Solubility: LogP 2.911 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 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 3 No. of Arom Bond 0
nHA 2 APOL 54.4762
nHD 1 BPOL 29.8258
QED 0.737
Synth 5.466
Natural Product Likeliness 3.215
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.007
CACO-2 -5.162
MDCK 0.0000227
BBB 0.049
PPB 0.93874
VDSS 0.363
FU 0.044464
CYP1A2-inh 0.019
CYP1A2-sub 0.647
CYP2c19-inh 0.023
CYP2c19-sub 0.875
CYP2c9-inh 0.135
CYP2c9-sub 0.164
CYP2d6-inh 0.006
CYP2d6-sub 0.228
CYP3a4-inh 0.074
CYP3a4-sub 0.135
CL 0.839
T12 0.145
hERG 0.005
Ames 0.101
ROA 0.407
SkinSen 0.082
Carcinogencity 0.295
EI 0.142
Respiratory 0.965
NR-Aromatase 0.785
Antiviral No
Prediction 0.636702