Chemoinformaics analysis of Podioda-7,17,21-triene


Molecular Weight 410.73 nRot 7
Heavy Atom Molecular Weight 360.33 nRig 17
Exact Molecular Weight 410.391 nRing 3
Solubility: LogS -7.457 nHRing 0
Solubility: LogP 9.235 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 83.4397
nHD 0 BPOL 50.1604
QED 0.289
Synth 4.623
Natural Product Likeliness 3.021
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.038
Pgp-sub 0
HIA 0.009
CACO-2 -4.672
MDCK 0.0000059
BBB 0.087
PPB 0.983218
VDSS 4.987
FU 0.0227763
CYP1A2-inh 0.059
CYP1A2-sub 0.192
CYP2c19-inh 0.146
CYP2c19-sub 0.905
CYP2c9-inh 0.163
CYP2c9-sub 0.697
CYP2d6-inh 0.376
CYP2d6-sub 0.765
CYP3a4-inh 0.614
CYP3a4-sub 0.279
CL 6.317
T12 0.009
hERG 0.032
Ames 0.001
ROA 0.027
SkinSen 0.933
Carcinogencity 0.04
EI 0.864
Respiratory 0.229
NR-Aromatase 0.237
Antiviral No
Prediction 0.65342