Chemoinformaics analysis of (-)-KAUR-9(11),16-DIEN-19-OIC-ACID


Molecular Weight 300.442 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 21
Exact Molecular Weight 300.209 nRing 4
Solubility: LogS -4.68 nHRing 0
Solubility: LogP 4.198 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 53.6742
nHD 1 BPOL 28.9578
QED 0.695
Synth 5.755
Natural Product Likeliness 2.948
NR-PPAR-gamma 0.878
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -5.129
MDCK 0.0000166
BBB 0.392
PPB 0.906837
VDSS 0.591
FU 0.080251
CYP1A2-inh 0.007
CYP1A2-sub 0.705
CYP2c19-inh 0.022
CYP2c19-sub 0.895
CYP2c9-inh 0.099
CYP2c9-sub 0.299
CYP2d6-inh 0.007
CYP2d6-sub 0.283
CYP3a4-inh 0.19
CYP3a4-sub 0.122
CL 0.738
T12 0.069
hERG 0
Ames 0.045
ROA 0.138
SkinSen 0.01
Carcinogencity 0.6
EI 0.545
Respiratory 0.969
NR-Aromatase 0.826
Antiviral No
Prediction 0.712816